ФФХ – научне вести
Прочитајте научне радове са афилијацијом Факултета за физичку хемију објављених у периоду (2019-2022). Комплетну архиву свих радова објављених у периоду (1991-2022) можете погледати овде.
Претрага радова објављених у периоду (2019-2022):
Liu, Z.; McKay, A. I.; Zhao, L.; Forsyth, C. M.; Jevtović, V.; Petković, M.; Frenking, G.; Vidović, D.
Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source Journal Article
In: Journal of the American Chemical Society, 144 (16), pp. 7357-7365, 2022.
@article{Liu20227357,
title = {Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source},
author = {Z. Liu and A. I. McKay and L. Zhao and C. M. Forsyth and V. Jevtović and M. Petković and G. Frenking and D. Vidović},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128825682&doi=10.1021%2fjacs.2c00936&partnerID=40&md5=7f1a88df3d35b2fdbb192f500f7641da},
doi = {10.1021/jacs.2c00936},
year = {2022},
date = {2022-01-01},
journal = {Journal of the American Chemical Society},
volume = {144},
number = {16},
pages = {7357-7365},
abstract = {Introducing a small phosphorus-based fragment into other molecular entities via, for example, phosphorylation/phosphonylation is an important process in synthetic chemistry. One of the approaches to achieve this is by trapping and subsequently releasing extremely reactive phosphorus-based molecules such as dioxophosphoranes. In this work, electron-rich hexaphenylcarbodiphosphorane (CDP) was used to stabilize the least thermodynamically favorable isomer of HO2P to yield monomeric CDP·PHO2. The title compound was observed to be a quite versatile phosphonylating agent; that is, it showed a great ability to transfer, for the first time, the HPO2fragment to a number of substrates such as alcohols, amines, carboxylic acids, and water. Several phosphorous-based compounds that were generated using this synthetic approach were also isolated and characterized for the first time. According to the initial computational studies, the addition-elimination pathway was significantly more favorable than the corresponding elimination-addition route for "delivering" the HO2P unit in these reactions. © 2022 American Chemical Society. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Dobrota, A. S.; Skorodumova, N. V.; Mentus, S. V.; Pašti, I. A.
Surface pourbaix plots of M@N4-graphene single-atom electrocatalysts from density functional theory thermodynamic modeling Journal Article
In: Electrochimica Acta, 412 , 2022.
@article{Dobrota2022b,
title = {Surface pourbaix plots of M@N4-graphene single-atom electrocatalysts from density functional theory thermodynamic modeling},
author = {A. S. Dobrota and N. V. Skorodumova and S. V. Mentus and I. A. Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125618598&doi=10.1016%2fj.electacta.2022.140155&partnerID=40&md5=e6e87bd485bdf8a612de6cc13de375b8},
doi = {10.1016/j.electacta.2022.140155},
year = {2022},
date = {2022-01-01},
journal = {Electrochimica Acta},
volume = {412},
abstract = {Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH/electrode potential conditions. Thus, a full atomic-level understanding of the nature of the active sites under realistic electrochemical conditions is needed, having in mind that the state of SACs active centers could be altered by the adsorption of spectating species. In this contribution, Density Functional Theory is employed to conduct thermodynamic analysis of SACs with metal atoms (Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, or Au) embedded into N4 moiety in graphene. Various surface electrochemical processes on such SACs are considered, their Pourbaix plots are constructed, and their activity, selectivity, and stability under operating conditions are discussed. It is demonstrated how adsorption of H, O and OH can cause blockage and restructuring of the active sites and alter the electronic structure. Furthermore, when one deals with metals with lower D-band filling, it is shown that metal center oxidation is preferred over the oxidation of carbon lattice. The effect of the state of the metal center on the reactivity of the carbon lattice is discussed in the case of Fe@N4-graphene. Finally, a possible strategy for confirming the changes in the architecture of the SACs’ active site by analyzing their vibration spectra is suggested. © 2022 Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Zdolšek, N.; Vujković, M.; Metin, Ö.; Brković, S.; Jocić, A.; Dimitrijević, A.; Trtić-Petrović, T.; Šljukić, B.
In: International Journal of Hydrogen Energy, 47 (33), pp. 14847-14858, 2022.
@article{Zdolšek202214847,
title = {Boosting electrocatalysis of oxygen reduction and evolution reactions with cost-effective cobalt and nitrogen-doped carbons prepared by simple carbonization of ionic liquids},
author = {N. Zdolšek and M. Vujković and Ö. Metin and S. Brković and A. Jocić and A. Dimitrijević and T. Trtić-Petrović and B. Šljukić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85127337669&doi=10.1016%2fj.ijhydene.2022.02.225&partnerID=40&md5=bded053c51ef0c3fd2080196da7a797a},
doi = {10.1016/j.ijhydene.2022.02.225},
year = {2022},
date = {2022-01-01},
journal = {International Journal of Hydrogen Energy},
volume = {47},
number = {33},
pages = {14847-14858},
abstract = {Development of cost-effective, bi-functional carbon electrocatalysts via direct carbonization of ionic liquids (bis(cholinium) tetrachlorocobaltate(II) ([Ch]2[CoCl4]) and bis(1-butyl-3-methylimidazolium) tetrachlorocobaltate(II) ([Bmim]2[CoCl4])) is reported herein for the first time. Carbon electrocatalysts, dual-doped with cobalt and nitrogen, were tested for oxygen reduction (ORR) and oxygen evolution (OER) reactions. Both materials show high bi-functional catalytic activity and excellent stability due to synergistic effects arising from the presence of nitrogen and cobalt. Electrocatalyst prepared by carbonization of [Ch]2[CoCl4] show exceptional activity and selectivity toward ORR. Conversely, electrocatalyst prepared from [Bmim]2[CoCl4] showed a slightly better OER performance indicating that different catalytic sites are responsible for O2 reduction and H2O oxidation. Parent CoO particles with graphitic nitrogen boost activity for ORR, while elemental Co supported by nitrogen atoms is responsible for OER activity. Finally, energy consumption during electrolytic oxygen production was calculated revealing energy saving when using two materials as anode electrocatalysts. © 2022 Hydrogen Energy Publications LLC},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Kavitha, E.; Ramarajan, D.; Rakić, A.; Dimić, D.; Sudha, S.; Nirmala, P. N.
Structural, spectroscopic, quantum chemical, and molecular docking investigation of (E)-N'-(2,5-dimethoxybenzylidene)picolinohydrazide Journal Article
In: Journal of Molecular Structure, 1253 , 2022.
@article{Kavitha2022,
title = {Structural, spectroscopic, quantum chemical, and molecular docking investigation of (E)-N'-(2,5-dimethoxybenzylidene)picolinohydrazide},
author = {E. Kavitha and D. Ramarajan and A. Rakić and D. Dimić and S. Sudha and P. N. Nirmala},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123161444&doi=10.1016%2fj.molstruc.2021.132259&partnerID=40&md5=963ae66bf2ae65ea7153cee615d77a44},
doi = {10.1016/j.molstruc.2021.132259},
year = {2022},
date = {2022-01-01},
journal = {Journal of Molecular Structure},
volume = {1253},
abstract = {Schiff bases and hydrazides are groups of compounds with important biological activities. In this contribution, (E)-N'-(2,5-dimethoxybenzylidene)picolinohydrazide (DBP) was synthesized and characterized by X-ray crystallography, IR, Raman, UV–vis and NMR spectroscopies. The Hirshfeld surface analysis was performed to investigate the interactions within the crystal package. The structure of DBP was optimized by several functionals (B3LYP, CAM-B3LYP, B3PW91, M05-2X, and M06-2X) in conjunction with the 6-311++G(d,p) basis set. The suitable level of theory was determined based on the comparison between experimental and theoretical bond lengths and angles (M06-2X/6-311++G(d,p)). The Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) approaches were used for the quantification of the interaction strengths within a structure. The experimental IR and Raman peaks were assigned based on the calculated one, with the aid of the Potential Energy Distribution (PED) analysis. The 1H and 13C NMR signals were also assigned when compared to the calculated ones. The reproducibility of the experimental results proved that a suitable level of theory was obtained. The experimental UV–vis spectra consisted of a wide peak between 200 and 450 nm, while the most prominent theoretical transitions were located at 324, 231, and 213 nm. The nonlinear optical (NLO) studies Z-scan experiment allowed the determination of the nonlinear absorption coefficient and nonlinear refractive index, thus proving that DBP can be used as NLO material. Various reactivity descriptors of DBP and its analogs were computed and the reactivity was checked towards Cyclin-Dependent Kinase 2 protein, with the influence of structural parameters explained. © 2021 Elsevier B.V.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Kremenovic, A.; Grujic-Brojcin, M.; Tomic, N.; Lazovic, V.; Bajuk-Bogdanovic, D.; Krstic, J.; Scepanovic, M.
Size-strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis Journal Article
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 78 , pp. 214-222, 2022.
@article{Kremenovic2022214,
title = {Size-strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis},
author = {A. Kremenovic and M. Grujic-Brojcin and N. Tomic and V. Lazovic and D. Bajuk-Bogdanovic and J. Krstic and M. Scepanovic},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128024948&doi=10.1107%2fS2052520622001731&partnerID=40&md5=9d6ab1cf458340d171fcafb7a2696ce8},
doi = {10.1107/S2052520622001731},
year = {2022},
date = {2022-01-01},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
volume = {78},
pages = {214-222},
abstract = {A size-strain line-broadening analysis of the XRPD patterns and Raman spectra for two anatase/brookite (TiO2)-based nanocomposites with carbon (C) was carried out and the results compared with those of a similar sample free of carbon. The crystal structures and microstructures of anatase and brookite, as well as their relative abundance ratio, have been refined from XRPD data by the Rietveld method (the low amount of carbon is neglected). The XRPD size-strain analysis resulted in reliable structure and microstructure results for both anatase and brookite. The experimental Raman spectra of all the samples in the region 100-200 cm-1are dominated by a strong feature primarily composed of the most intense modes of anatase (Eg ) and brookite (A 1g ). The anatase crystallite sizes of 14-17 nm, estimated by XRPD, suggest the application of the phonon confinement model (PCM) for the analysis of the anatase Eg mode, whereas the relatively large brookite crystallite size (27-29 nm) does not imply the use of the PCM for the brookite A 1g mode. Superposition of the anatase Eg mode profile, calculated by the PCM, and the Lorentzian shape of the brookite A 1g mode provide an appropriate simulation of the change in the dominant Raman feature in the spectra of TiO2-based nanocomposites with carbon. Raman spectra measured in the high-frequency range (1000-2000 cm-1) provide information on carbon in the investigated nanocomposite materials. The results from field-emission scanning electron microscope (SEM), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR) spectroscopy and nitrogen physisorption measurements support the XRPD and Raman results. © 2022 International Union of Crystallography. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Rupar, J.; Bajuk-Bogdanović, D.; Milojević-Rakić, M.; Krstić, J.; Upadhyay, K.; Gavrilov, N.; Ležaić, A. Janošević
Tailored porosity development in carbons via Zn2+ monodispersion: Fitting supercapacitors Journal Article
In: Microporous and Mesoporous Materials, 335 , 2022.
@article{Rupar2022,
title = {Tailored porosity development in carbons via Zn2+ monodispersion: Fitting supercapacitors},
author = {J. Rupar and D. Bajuk-Bogdanović and M. Milojević-Rakić and J. Krstić and K. Upadhyay and N. Gavrilov and A. Janošević Ležaić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125955960&doi=10.1016%2fj.micromeso.2022.111790&partnerID=40&md5=d011d2820b7cc0d740a44fb63e79dcc8},
doi = {10.1016/j.micromeso.2022.111790},
year = {2022},
date = {2022-01-01},
journal = {Microporous and Mesoporous Materials},
volume = {335},
abstract = {Here, we propose a novel, electrochemical preparation of in situ N-doped alginate-based carbon precursors with monodispersed zinc ions. Obtained carbons were evaluated by spectroscopic (FTIR, Raman and XPS), textural (N2 physisorption), microscopic (TEM) and elemental (SEM-EDS) descriptors to establish their distinctive features originating from different synthetic procedures. Carbons characteristics were assessed in view of several carbonization temperatures applied for their preparation from alginate precursors, and individual and joint effect of zinc and nitrogen on the precursor. Obtained Zn monodispersion, emphasizes the significance of electrochemical preparation, allowing increasing temperature to induce changes from its ionic form to carbonate and oxide, while at 800 °C ZnO further reduces and evaporates. Since homogeneously dispersed Zn species acts as porosity evolving agent during carbonization, a substantial surface area is developed, in the range 718–1056 m2 g−1. Textural properties revealed that the use of rivanol as an N-doping agent shields carbon scaffold from porosity overdevelopment. The alginate-based carbons are probed as electrode materials for supercapacitors and surface/textural properties connected to electrochemical results. Controlled electrochemical dispersion of zinc and, in situ N–doping with rivanol, developed a bio-based material of excellent capacitance (265 F g−1 @5 mV s−1) and stability. This study reflects key features in material design necessary for engineering upcoming supercapacitors. © 2022 Elsevier Inc.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Karačić, D.; Gutić, S. J.; Vasić, B.; Mirsky, V. M.; Skorodumova, N. V.; Mentus, S. V.; Pašti, I. A.
Electrochemical reduction of thin graphene-oxide films in aqueous solutions – Restoration of conductivity Journal Article
In: Electrochimica Acta, 410 , 2022.
@article{Karačić2022,
title = {Electrochemical reduction of thin graphene-oxide films in aqueous solutions – Restoration of conductivity},
author = {D. Karačić and S. J. Gutić and B. Vasić and V. M. Mirsky and N. V. Skorodumova and S. V. Mentus and I. A. Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124489540&doi=10.1016%2fj.electacta.2022.140046&partnerID=40&md5=f9c21ca06b38066d123f026931636fe8},
doi = {10.1016/j.electacta.2022.140046},
year = {2022},
date = {2022-01-01},
journal = {Electrochimica Acta},
volume = {410},
abstract = {Graphene oxide finds applications in different fields of science, including energy conversion. Electrochemical reduction of graphene oxide (GO) significantly improves its conductivity. However, the kinetics of this process depends on the solvent, supporting electrolyte, pH, and numerous other factors. Most studies report the macroscopic views and ex-situ properties of reduced GO. To expand the knowledge about GO reduction, in this study, we used cyclic voltammetry (CV), simultaneous 2 points and 4 points resistance measurement (s24), conductive atomic force microscopy (AFM), and theoretical calculations. Using CV, we demonstrated that the choice of supporting electrolyte (KCl or LiCl) influences the potential range in which electrochemical GO reduction occurs. The activation energy of this process was estimated to be below 30 kJ mol‒1 in both electrolytes, being significantly lower than that required for thermal reduction of GO. Simultaneous in situ s24 resistance measurements suggest that GO films reach a highly conductive state at deep negative potentials, with an abrupt, irreversible switch from non-conductive to the conductive state. However, conductive AFM presents a more exact picture of this process: the reduction of GO films starts locally while the formed conductive islands grow during the reduction. This mechanism was confirmed by theoretical calculations indicating that the reduction starts on isolated oxygen-functional groups over the GO basal plane, while clustered OH groups are more difficult to reduce. The presented results can help in tailoring reduced GO for a particular electrochemical application by precisely controlling the reduction degree and percentage of the conductive area of the reduced GO films. © 2022 Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Bartolić, D.; Mojović, M.; Prokopijević, M.; Djikanović, D.; Kalauzi, A.; Mutavdžić, D.; Baošić, R.; Radotić, K.
Lignin and organic free radicals in maize (Zea mays L.) seeds in response to aflatoxin B1 contamination: an optical and EPR spectroscopic study Journal Article
In: Journal of the Science of Food and Agriculture, 102 (6), pp. 2500-2505, 2022.
@article{Bartolić20222500,
title = {Lignin and organic free radicals in maize (Zea mays L.) seeds in response to aflatoxin B1 contamination: an optical and EPR spectroscopic study},
author = {D. Bartolić and M. Mojović and M. Prokopijević and D. Djikanović and A. Kalauzi and D. Mutavdžić and R. Baošić and K. Radotić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85118771838&doi=10.1002%2fjsfa.11591&partnerID=40&md5=0c702ebc1e1f64180a75b337db6ff19a},
doi = {10.1002/jsfa.11591},
year = {2022},
date = {2022-01-01},
journal = {Journal of the Science of Food and Agriculture},
volume = {102},
number = {6},
pages = {2500-2505},
abstract = {BACKGROUND: Aflatoxin B1 (AFB1) is the most dangerous of the mycotoxins that contaminate cereal seeds naturally. A stress lignin formation is linked with the accumulation of reactive oxygen species causing a change in the redox status and formation of stable organic radicals, constituting the first layer of defense. The relationship between AFB1 and changes in lignin organic free radicals in seeds is not known, nor is the part of the seed that is more targeted. Using optical and electron paramagnetic resonance spectroscopy, we investigated AFB1-induced changes in lignin and organic free radicals in seeds, and whether the inner and outer seed fractions differ in response to increasing AFB1. RESULTS: Different changes in the content of lignin and free radicals with increasing AFB1 concentrations were observed in the two seed fractions. There was a significant positive linear correlation (R = 0.9923},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Balčiūnaitė, A.; Upadhyay, K. K.; Radinović, K.; Santos, D. M. F.; Montemor, M. F.; Šljukić, B.
Steps towards highly-efficient water splitting and oxygen reduction using nanostructured β-Ni(OH)2 Journal Article
In: RSC Advances, 12 (16), pp. 10020-10028, 2022.
@article{Balčiūnaitė202210020,
title = {Steps towards highly-efficient water splitting and oxygen reduction using nanostructured β-Ni(OH)2},
author = {A. Balčiūnaitė and K. K. Upadhyay and K. Radinović and D. M. F. Santos and M. F. Montemor and B. Šljukić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128728754&doi=10.1039%2fd2ra00914e&partnerID=40&md5=c8e77c4005438d6f0e8f7c4cd5baaa74},
doi = {10.1039/d2ra00914e},
year = {2022},
date = {2022-01-01},
journal = {RSC Advances},
volume = {12},
number = {16},
pages = {10020-10028},
abstract = {β-Ni(OH)2 nanoplatelets are prepared by a hydrothermal procedure and characterized by scanning and transmission electron microscopy, X-ray diffraction analysis, Raman spectroscopy, and X-ray photoelectron spectroscopy. The material is demonstrated to be an efficient electrocatalyst for oxygen reduction, oxygen evolution, and hydrogen evolution reactions in alkaline media. β-Ni(OH)2 shows an overpotential of 498 mV to reach 10 mA cm−2 towards oxygen evolution, with a Tafel slope of 149 mV dec−1 (decreasing to 99 mV dec−1 at 75 °C), along with superior stability as evidenced by chronoamperometric measurements. Similarly, a low overpotential of −333 mV to reach 10 mA cm−2 (decreasing to only −65 mV at 75 °C) toward hydrogen evolution with a Tafel slope of −230 mV dec−1 is observed. Finally, β-Ni(OH)2 exhibits a noteworthy performance for the ORR, as evidenced by a low Tafel slope of −78 mV dec−1 and a number of exchanged electrons of 4.01 (indicating direct 4e−-oxygen reduction), whereas there are only a few previous reports on modest ORR activity of pure Ni(OH)2 © 2022 The Royal Society of Chemistry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Bondzic, A. M.; Pasti, T. D. Lazarevic; Pasti, I. A.; Bondzic, B. P.; Momcilovic, M. D.; Loosen, A.; Parac-Vogt, T. N.
Synergistic Effect of Sorption and Hydrolysis by NU-1000 Nanostructures for Removal and Detoxification of Chlorpyrifos Journal Article
In: ACS Applied Nano Materials, 5 (3), pp. 3312-3324, 2022.
@article{Bondzic20223312,
title = {Synergistic Effect of Sorption and Hydrolysis by NU-1000 Nanostructures for Removal and Detoxification of Chlorpyrifos},
author = {A. M. Bondzic and T. D. Lazarevic Pasti and I. A. Pasti and B. P. Bondzic and M. D. Momcilovic and A. Loosen and T. N. Parac-Vogt},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126108627&doi=10.1021%2facsanm.1c03863&partnerID=40&md5=f5361de8aab1a5704f0bf6fef184c468},
doi = {10.1021/acsanm.1c03863},
year = {2022},
date = {2022-01-01},
journal = {ACS Applied Nano Materials},
volume = {5},
number = {3},
pages = {3312-3324},
abstract = {Organophosphate-based pesticides have remarkably contributed to the agriculture industry, but their toxicity has a large negative impact on the environment as well as on the health of humans and other living organisms. Most of the methods developed to remedy the organophosphate pesticide toxicity are very time-consuming and are based on their adsorption onto different materials and/or their degradation to nontoxic species. In this study, detoxification of three structurally different organophosphate pesticides was investigated using an NU-1000 metal-organic framework. We showed that NU-1000 is an excellent agent for fast (average time ≤ 3 min) and effective removal of organophosphate pesticides with an aromatic heterocyclic moiety. In particular, superior detoxification of chlorpyrifos solution after NU-1000 treatment was achieved after only 1 min. The combination of experimental and computational methods revealed that the synergic effects of sorption and hydrolysis are responsible for the superior removal of CHP by NU-1000. The sorption process occurs on the Zr node (chemisorption) and pyrene linkers (physisorption) following pseudo-first-order kinetics during the first minute, and a pseudo-second-order model fits the entire time range. The multilayer adsorption of chlorpyrifos or its hydrolyzed product, 3,5,6-trichloro-2-pyridinol, takes place on a pyrene linker, whereas the aliphatic part of the molecule remains chemisorbed on the Zr node. Such unique synergy between induced sorption and hydrolysis of chlorpyrifos by NU-1000 results in its fast and effective removal with rapid detoxification in non-buffered solutions. © 2022 American Chemical Society. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Ležaić, A. Janošević; Bajuk-Bogdanović, D.; Krstić, J.; Jovanović, Z.; Mravik, Ž.; Kovač, J.; Gavrilov, N.
What role does carbonized tannic acid play in energy storage composites? Journal Article
In: Fuel, 312 , 2022.
@article{JanoševićLežaić2022b,
title = {What role does carbonized tannic acid play in energy storage composites?},
author = {A. Janošević Ležaić and D. Bajuk-Bogdanović and J. Krstić and Z. Jovanović and Ž. Mravik and J. Kovač and N. Gavrilov},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126289990&doi=10.1016%2fj.fuel.2021.122930&partnerID=40&md5=0aa17e7cdfa8f3830ad69a8567120ce4},
doi = {10.1016/j.fuel.2021.122930},
year = {2022},
date = {2022-01-01},
journal = {Fuel},
volume = {312},
abstract = {Transformation of tannic acid (TA), a cheap, abundant and environmentally friendly (by)product, upon carbonization at various temperatures was examined as it is extensively being used in energy storing devices. In addition of reviling what is happening with TA upon carbonization, a step further has been taken to scrutinize the role of carbonized TA (CTA) playing in energy storage composites. Increasing the carbonization temperature from 500 °C to 800 °C led to a nine orders of magnitude increase in conductivity, from 9·10–9 S cm−1 to 6 S cm−1, respectively. Concurrently, transformation from largely mesoporous and low surface area (≈10 m2 g−1, at 500 °C) to dominantly microporous materials with respectable surface area (≈292 m2 g−1, at 800 °C) is evidenced, while surface oxygen content dropped from 18.2 to 3.5 at.% in the same temperature range. Capacitance values are determined to see how it might contribute to the overall capacitance of composites. It was found that capacitance is greatly affected by these transformations and range from 18 F g−1 to 38 F g−1 when in pristine carbonized condition, to 75 F g−1 when mixed with conducting Vulcan XC72. Decoupling electric double layer and diffusion limited capacitance (Cdiff) indicated that later is predominant and can be associated with transformations of various surface oxygen groups with linear relationship found between Cdiff and surface area occupied by oxygen per gram of sample. Presented results suggest that carbonized TA can contribute significantly to capacitance and conductivity as a part of a composite electrode in energy storing devices and its contribution to overall capacitance cannot be neglected. Alternatively, carbonized TA, pristine or activated, can be viewed as a cheap and abundant material for green supercapacitors. © 2021 Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gledović, A.; Bajuk-Bogdanović, D.; Uskoković-Marković, S.; Pavun, L.; Savić, S.; Lezaić, A. J.
In: Hemijska Industrija, 76 (1), pp. 29-42, 2022.
@article{Gledović202229,
title = {Low energy nanoemulsions as carriers for essential oils in topical formulations for antioxidant skin protection [Niskoenergetske nanoemulzije kao nosači za etarska ulja u topikalnim formulacijama za antioksidantnu zaštitu kože]},
author = {A. Gledović and D. Bajuk-Bogdanović and S. Uskoković-Marković and L. Pavun and S. Savić and A. J. Lezaić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85140468529&doi=10.2298%2fHEMIND210509004G&partnerID=40&md5=f748c31a3474ac9c5e1dd15150bc087e},
doi = {10.2298/HEMIND210509004G},
year = {2022},
date = {2022-01-01},
journal = {Hemijska Industrija},
volume = {76},
number = {1},
pages = {29-42},
abstract = {In this study several essential oils (EOs): basil – BA, lemon balm – LB and oregano – OR were incorporated into nanoemulsions (NEs) as prospective carriers for natural and sensitive bioactives. NEs were prepared via the phase inversion composition (PIC) method, which is an energy-efficient cold process. Physicochemical stability of NEs was confirmed by particle size distribution analysis, electrical conductivity and pH value measurements, as well as by optical microscopy observations. The type of EO and the surfactant and oil mix concentration were found to be crucial factors governing the NE properties and stability. Raman spectra of the EOs confirmed main active ingredients and provided detection of interactions with the nanocarrier, which is a novel application of this technique. The antioxidant activity towards DPPH radical in methanol was concentration-dependent with a similar trend for individual oils and oil-loaded NEs (OR> LB> BA). However, the ABTS test in an aqueous medium revealed notable change in the order of activity after EO nanonisation at higher EO concentrations. Overall, it was found that OR-NE was the most effective and stable system, since OR acted as a co-stabiliser in the NE formulation, and its remarkably high antioxidant activity was successfully preserved during 6 months of storage. © 2022, Association of the Chemical Engineers of Serbia. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Jocić, A.; Breitenbach, S.; Bajuk-Bogdanović, D.; Pašti, I. A.; Unterweger, C.; Fürst, C.; Lazarević-Pašti, T.
Viscose-Derived Activated Carbons Fibers as Highly Efficient Adsorbents for Dimethoate Removal from Water Journal Article
In: Molecules, 27 (5), 2022.
@article{Jocić2022,
title = {Viscose-Derived Activated Carbons Fibers as Highly Efficient Adsorbents for Dimethoate Removal from Water},
author = {A. Jocić and S. Breitenbach and D. Bajuk-Bogdanović and I. A. Pašti and C. Unterweger and C. Fürst and T. Lazarević-Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125167382&doi=10.3390%2fmolecules27051477&partnerID=40&md5=81105c00a2f00ad4b8b97a5e89092b08},
doi = {10.3390/molecules27051477},
year = {2022},
date = {2022-01-01},
journal = {Molecules},
volume = {27},
number = {5},
abstract = {Extensive use of pesticides resulting in their accumulation in the environment presents a hazard for their non-target species, including humans. Hence, efficient remediation strategies are needed, and, in this sense, adsorption is seen as the most straightforward approach. We have studied activated carbon fibers (ACFs) derived from viscose fibers impregnated with diammonium hydrogen phosphate (DAHP). By changing the amount of DAHP in the impregnation step, the chemical composition and textural properties of ACFs are effectively tuned, affecting their performance for dimethoate removal from water. The prepared ACFs effectively reduced the toxicity of treated water samples, both deionized water solutions and spiked tap water samples, under batch conditions and in dynamic filtration experiments. Using the results of physicochemical characterization and dimethoate adsorption measurements, multiple linear regression models were made to reliably predict performance towards dimethoate removal from water. These models can be used to quickly screen among larger sets of possible adsorbents and guide the development of novel, highly efficient adsorbents for dimethoate removal from water. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Vasić, M. M.; Žák, T.; Minić, D. M.
In: Journal of Thermal Analysis and Calorimetry, 147 (5), pp. 3543-3551, 2022.
@article{Vasić20223543,
title = {Kinetics and influence of thermally induced crystallization of Fe,Ni-containing phases on thermomagnetic properties of Fe40Ni40B12Si8 amorphous alloy},
author = {M. M. Vasić and T. Žák and D. M. Minić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85104519208&doi=10.1007%2fs10973-021-10819-x&partnerID=40&md5=3b45d292fcdc3c963d41874830a1af9a},
doi = {10.1007/s10973-021-10819-x},
year = {2022},
date = {2022-01-01},
journal = {Journal of Thermal Analysis and Calorimetry},
volume = {147},
number = {5},
pages = {3543-3551},
abstract = {Thermal treatment of Fe40Ni40B12Si8 amorphous alloy leads to crystallization of various Fe and Ni-containing phases and their recrystallization, affecting the functional properties of the alloy. Kinetics of multistep crystallization of Fe40Ni40B12Si8 amorphous alloy and influence of thermally induced microstructural transformations on magnetic moment of the alloy were studied by means of structural examination, thermal analysis and thermomagnetic measurements. Temperature regions of growth and loss of magnetic moment of the alloy were correlated with the microstructural changes. Curie temperatures of the alloy in fully amorphous and fully crystallized form were observed at 620 and 910 K, respectively. Detailed kinetic study including deconvolution of the complex exothermic DTA peaks yielded Arrhenius parameters and kinetic model of individual crystallization steps, which reflect the nature of the studied processes and the alloy chemical composition. The obtained parameters and kinetic models can be used for kinetic predictions of thermal stability and functionality of the alloy. © 2021, Akadémiai Kiadó, Budapest, Hungary.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Shobana, D.; Sudha, S.; Ramarajan, D.; Dimić, D.
In: Journal of Molecular Structure, 1250 , 2022.
@article{Shobana2022,
title = {Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal – a novel NLO active material},
author = {D. Shobana and S. Sudha and D. Ramarajan and D. Dimić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85119415061&doi=10.1016%2fj.molstruc.2021.131856&partnerID=40&md5=84488b887e93db54b3a1cec830fcb61d},
doi = {10.1016/j.molstruc.2021.131856},
year = {2022},
date = {2022-01-01},
journal = {Journal of Molecular Structure},
volume = {1250},
abstract = {(E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide (3E4H4FB) single crystal was obtained by recrystallization method. Single-crystal X-ray diffraction analysis revealed the crystalline structure, packing, and molecular geometry features of the prepared crystal. The structural parameters such as bond distances and angles of 3E4H4FB crystal were discussed. The B3LYP/6-311G(d,p) level of theory was used to do optimize the structure, and the computed results reveal that the optimized geometry can perfectly replicate the crystal structure. The inter- and intramolecular hydrogen bonding interactions were also interpreted. Hirshfeld surface analysis was used to elucidate and quantify the intermolecular interactions between the molecules in the crystal structure. FTIR analysis was applied to identify the characteristic functional groups of the synthesized crystal. Natural bond orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) analyzes of the molecule were also used to quantify interactions present in the molecule. The excitation wavelengths, oscillator strengths, and excitation energies were determined by the TD-DFT calculations and compared to the experimental wavelengths. The charge transfer within the molecule was explained by the frontier molecular orbital analysis. Nonlinear optical (NLO) properties were calculated to predict the electric dipole moment and first-order hyperpolarizability of the compound. The static third-order susceptibility value was measured by the Z-scan technique. Finally, the ecotoxicity impact of the novel NLO material was assessed towards fish, daphnia, and green algae. © 2021 Elsevier B.V.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Milovanović, B.; Petković, M.; Etinski, M.
Alkaline earth cations binding mode tailors excited-state charge transfer properties of guanine quadruplex: A TDDFT study Journal Article
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 267 , 2022.
@article{Milovanović2022,
title = {Alkaline earth cations binding mode tailors excited-state charge transfer properties of guanine quadruplex: A TDDFT study},
author = {B. Milovanović and M. Petković and M. Etinski},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85119192126&doi=10.1016%2fj.saa.2021.120584&partnerID=40&md5=f14bec88769f951c225f237bd93b8211},
doi = {10.1016/j.saa.2021.120584},
year = {2022},
date = {2022-01-01},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
volume = {267},
abstract = {Quadruplexes formed by nucleic acids and their derivates tend to chelate different monovalent and bivalent cations, which simultaneously affect their excited electronic states properties. Cation binding to every and every other cavity of the central ion channel could be exploited for tuning exited-state charge transfer properties. In this work we utilize set of descriptors constructed on the basis of the one-electron transition density matrix obtained using linear-response TDDFT to study excited states properties of four crystallized tetramolecular quadruplexes that chelate alkaline earth cations (Ca2+, Sr2+ and Ba2+). Here, we show that alkaline earth cations situated at adjacent vacancies promote existence of the nucleobase-metal charge separation (CS) states, contrary to the structures with cations that occupy every second available vacancy. We argued that stabilization of these CS states is due to the strong electric field that stabilizes d orbitals of the cations which accept an excited-electron. Moreover, CS content is increased and redshifted below the first bright transition when number of the chelated cations is increased. Hydration effects stabilized CS states and increased their relative content. We also identified electron detachment states in the broad energy range for the Ca2+ containing system. These findings are valuable for understanding and development of the novel nanostructures based on the quadruplex scaffold with adjustable optical properties. © 2021 Elsevier B.V.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Pavković, N.; Milovanović, B.; Stanojević, A.; Etinski, M.; Petković, M.
Proton leap: Shuttling of protons onto benzonitrile Journal Article
In: Physical Chemistry Chemical Physics, 24 (6), pp. 3958-3969, 2022.
@article{Pavković20223958,
title = {Proton leap: Shuttling of protons onto benzonitrile},
author = {N. Pavković and B. Milovanović and A. Stanojević and M. Etinski and M. Petković},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124443029&doi=10.1039%2fd1cp04338b&partnerID=40&md5=ccaf6e2e750c2dbb7a4961b04362706c},
doi = {10.1039/d1cp04338b},
year = {2022},
date = {2022-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {24},
number = {6},
pages = {3958-3969},
abstract = {The detailed description of chemical transformations in the interstellar medium allows deciphering the origin of a number of small and medium-sized organic molecules. We present density functional theory analysis of proton transfer from the trihydrogen cation and the ethenium cation to benzonitrile, a recently discovered species in the Taurus Molecular Cloud 1. Detailed energy transformations along the reaction paths were analyzed using the interacting quantum atoms methodology, which elucidated how the proton carrier influences the lightness to deliver the proton to benzonitrile's nitrogen atom. The proton carriers' deformation energy represents the largest destabilizing effect, whereas a proton's promotion energy, the benzonitrile-proton Coulomb attraction, as well as non-classical benzonitrile-proton and carrier-proton interaction are the dominant stabilizing energy components. As two ion-molecule reactions proceed without energy barriers, rate constants were estimated using the classical capture theory and were found to be an order of magnitude larger for the reaction with the trihydrogen cation compared to that with the ethenium cation (∼10-8 and 10-9 cm3 s-1, respectively). These results were obtained both with quantum chemical and ab initio molecular dynamics simulations (the latter performed at 10 K and 100 K), confirming that up to 100 K both systems choose energetically undemanding routes by tracking the corresponding minimum energy paths. A concept of a turning point is introduced, which is an equivalent to the transition state in barrierless reactions. © the Owner Societies.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Rafailović, L. D.; Jovanović, A. Z.; Gutić, S. J.; Wehr, J.; Rentenberger, C.; Trišović, T. L.; Pašti, I. A.
In: ACS Omega, 7 (5), pp. 4352-4362, 2022.
@article{Rafailović20224352,
title = {New Insights into the Metallization of Graphene-Supported Composite Materials-from 3D Cu-Grown Structures to Free-Standing Electrodeposited Porous Ni Foils},
author = {L. D. Rafailović and A. Z. Jovanović and S. J. Gutić and J. Wehr and C. Rentenberger and T. L. Trišović and I. A. Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124163059&doi=10.1021%2facsomega.1c06145&partnerID=40&md5=e258da654fe32becb3e24bedcc4a5d77},
doi = {10.1021/acsomega.1c06145},
year = {2022},
date = {2022-01-01},
journal = {ACS Omega},
volume = {7},
number = {5},
pages = {4352-4362},
abstract = {The conductivity and the state of the surface of supports are of vital importance for metallization via electrodeposition. In this study, we show that the metallization of a carbon fiber-reinforced polymer (CFRP) can be carried out directly if the intermediate graphene oxide (GO) layer is chemically reduced on the CFRP surface. Notably, this approach utilizing only the chemically reduced GO as a conductive support allows us to obtain insights into the interaction of rGO and the electrodeposited metal. Our study reveals that under the same contact current experimental conditions, the electrodeposition of Cu and Ni on rGO follows significantly different deposition modes, resulting in the formation of three-dimensional (3D) and free-standing metallic foils, respectively. Considering that Ni adsorption energy is larger than Ni cohesive energy, it is expected that the adhesion of Ni on rGO@CFRP is enhanced compared to Cu. In contrast, the adhesion of deposited Ni is reduced, suggesting diffusion of H+ between rGO and CFRP, which promotes the hydrogen evolution reaction (HER) and results in the formation of free-standing Ni foils. We ascribe this phenomenon to the unique properties of rGO and the nature of Cu and Ni deposition from electrolytic baths. In the latter, the high adsorption energy of Ni on defective rGO along with HER is the key factor for the formation of the porous layer and free-standing foils. © 2022 The Authors. Published by American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Pagnacco, M. C.; Maksimović, J. P.; Daković, M.; Bokic, B.; Mouchet, S. R.; Verbiest, T.; Caudano, Y.; Kolaric, B.
Spontaneous Symmetry Breaking: The Case of Crazy Clock and Beyond Journal Article
In: Symmetry, 14 (2), 2022.
@article{Pagnacco2022c,
title = {Spontaneous Symmetry Breaking: The Case of Crazy Clock and Beyond},
author = {M. C. Pagnacco and J. P. Maksimović and M. Daković and B. Bokic and S. R. Mouchet and T. Verbiest and Y. Caudano and B. Kolaric},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125323605&doi=10.3390%2fsym14020413&partnerID=40&md5=d762fe5b802c2a6db122d689491b7164},
doi = {10.3390/sym14020413},
year = {2022},
date = {2022-01-01},
journal = {Symmetry},
volume = {14},
number = {2},
abstract = {In this work, we describe the crazy-clock phenomenon involving the state I (low iodide and iodine concentration) to state II (high iodide and iodine concentration with new iodine phase) transition after a Briggs–Rauscher (BR) oscillatory process. While the BR crazy-clock phenomenon is known, this is the first time that crazy-clock behavior is linked and explained with the symmetry-breaking phenomenon, highlighting the entire process in a novel way. The presented phenomenon has been thoroughly investigated by running more than 60 experiments, and evaluated by using statistical cluster K-means analysis. The mixing rate, as well as the magnetic bar shape and dimensions, have a strong influence on the transition appearance. Although the transition for both mixing and no-mixing conditions are taking place completely randomly, by using statistical cluster analysis we obtain different numbers of clusters (showing the time-domains where the transition is more likely to occur). In the case of stirring, clusters are more compact and separated, revealed new hidden details regarding the chemical dynamics of nonlinear processes. The significance of the presented results is beyond oscillatory reaction kinetics since the described example belongs to the small class of chemical systems that shows intrinsic randomness in their response and it might be considered as a real example of a classical liquid random number generator. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Milojević-Rakić, M.; Popadić, D.; Ležaić, A. Janošević; Jevremović, A.; Vasiljević, B. Nedić; Uskoković-Marković, S.; Bajuk-Bogdanović, D.
MFI, BEA and FAU zeolite scavenging role in neonicotinoids and radical species elimination Journal Article
In: Environmental Science: Processes and Impacts, 24 (2), pp. 265-276, 2022.
@article{Milojević-Rakić2022265,
title = {MFI, BEA and FAU zeolite scavenging role in neonicotinoids and radical species elimination},
author = {M. Milojević-Rakić and D. Popadić and A. Janošević Ležaić and A. Jevremović and B. Nedić Vasiljević and S. Uskoković-Marković and D. Bajuk-Bogdanović},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125211909&doi=10.1039%2fd1em00437a&partnerID=40&md5=3b7d2c4f66a95446b63e39a86839c5c1},
doi = {10.1039/d1em00437a},
year = {2022},
date = {2022-01-01},
journal = {Environmental Science: Processes and Impacts},
volume = {24},
number = {2},
pages = {265-276},
abstract = {Ecotoxicity caused by neonicotinoid pesticides is largely due to oxidative stress on non-target species. Due to the fact that reactive radical species reach the environment, materials intended for pesticide removal should be applicable for the simultaneous removal of reactive radicals, as well. This work uses the spectroscopic, adsorptive and antioxidant responses from MFI, FAU and BEA zeolites as descriptors of their potential environmental importance. Different network structures and Si/Al ratios were correlated with excellent zeolite adsorption properties, as over 200 mg g-1 of investigated neonicotinoids, acetamiprid and imidacloprid, was achieved in one cycle. Additionally, after two regeneration steps, over 450 mg g-1 adsorbed pesticides were retained, in three adsorption cycles. Overall the best results were detected for the FAU zeotype in both tested applications, insecticide adsorption and radical-scavenging performance, with and without insecticides present. The proposed mechanism for adsorption relies on kinetic investigation, isotherm modelling and spectroscopic post-adsorption analysis and targets zeolite hydroxyl/siloxane groups as active sites for insecticide adsorption via hydrogen bonding. Neat, well-defined zeolite structures enable their prospective application in ecotoxic species removal. This journal is © The Royal Society of Chemistry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
2022
Liu, Z.; McKay, A. I.; Zhao, L.; Forsyth, C. M.; Jevtović, V.; Petković, M.; Frenking, G.; Vidović, D.
Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source Journal Article
In: Journal of the American Chemical Society, 144 (16), pp. 7357-7365, 2022.
@article{Liu20227357,
title = {Carbodiphosphorane-Stabilized Parent Dioxophosphorane: A Valuable Synthetic HO2P Source},
author = {Z. Liu and A. I. McKay and L. Zhao and C. M. Forsyth and V. Jevtović and M. Petković and G. Frenking and D. Vidović},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128825682&doi=10.1021%2fjacs.2c00936&partnerID=40&md5=7f1a88df3d35b2fdbb192f500f7641da},
doi = {10.1021/jacs.2c00936},
year = {2022},
date = {2022-01-01},
journal = {Journal of the American Chemical Society},
volume = {144},
number = {16},
pages = {7357-7365},
abstract = {Introducing a small phosphorus-based fragment into other molecular entities via, for example, phosphorylation/phosphonylation is an important process in synthetic chemistry. One of the approaches to achieve this is by trapping and subsequently releasing extremely reactive phosphorus-based molecules such as dioxophosphoranes. In this work, electron-rich hexaphenylcarbodiphosphorane (CDP) was used to stabilize the least thermodynamically favorable isomer of HO2P to yield monomeric CDP·PHO2. The title compound was observed to be a quite versatile phosphonylating agent; that is, it showed a great ability to transfer, for the first time, the HPO2fragment to a number of substrates such as alcohols, amines, carboxylic acids, and water. Several phosphorous-based compounds that were generated using this synthetic approach were also isolated and characterized for the first time. According to the initial computational studies, the addition-elimination pathway was significantly more favorable than the corresponding elimination-addition route for "delivering" the HO2P unit in these reactions. © 2022 American Chemical Society. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Dobrota, A. S.; Skorodumova, N. V.; Mentus, S. V.; Pašti, I. A.
Surface pourbaix plots of M@N4-graphene single-atom electrocatalysts from density functional theory thermodynamic modeling Journal Article
In: Electrochimica Acta, 412 , 2022.
@article{Dobrota2022b,
title = {Surface pourbaix plots of M@N4-graphene single-atom electrocatalysts from density functional theory thermodynamic modeling},
author = {A. S. Dobrota and N. V. Skorodumova and S. V. Mentus and I. A. Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125618598&doi=10.1016%2fj.electacta.2022.140155&partnerID=40&md5=e6e87bd485bdf8a612de6cc13de375b8},
doi = {10.1016/j.electacta.2022.140155},
year = {2022},
date = {2022-01-01},
journal = {Electrochimica Acta},
volume = {412},
abstract = {Single-atom catalysts (SACs) are rapidly developing in various application areas, including electrocatalysis of different reactions, usually taking place under harsh pH/electrode potential conditions. Thus, a full atomic-level understanding of the nature of the active sites under realistic electrochemical conditions is needed, having in mind that the state of SACs active centers could be altered by the adsorption of spectating species. In this contribution, Density Functional Theory is employed to conduct thermodynamic analysis of SACs with metal atoms (Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Ir, Pt, or Au) embedded into N4 moiety in graphene. Various surface electrochemical processes on such SACs are considered, their Pourbaix plots are constructed, and their activity, selectivity, and stability under operating conditions are discussed. It is demonstrated how adsorption of H, O and OH can cause blockage and restructuring of the active sites and alter the electronic structure. Furthermore, when one deals with metals with lower D-band filling, it is shown that metal center oxidation is preferred over the oxidation of carbon lattice. The effect of the state of the metal center on the reactivity of the carbon lattice is discussed in the case of Fe@N4-graphene. Finally, a possible strategy for confirming the changes in the architecture of the SACs’ active site by analyzing their vibration spectra is suggested. © 2022 Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Zdolšek, N.; Vujković, M.; Metin, Ö.; Brković, S.; Jocić, A.; Dimitrijević, A.; Trtić-Petrović, T.; Šljukić, B.
In: International Journal of Hydrogen Energy, 47 (33), pp. 14847-14858, 2022.
@article{Zdolšek202214847,
title = {Boosting electrocatalysis of oxygen reduction and evolution reactions with cost-effective cobalt and nitrogen-doped carbons prepared by simple carbonization of ionic liquids},
author = {N. Zdolšek and M. Vujković and Ö. Metin and S. Brković and A. Jocić and A. Dimitrijević and T. Trtić-Petrović and B. Šljukić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85127337669&doi=10.1016%2fj.ijhydene.2022.02.225&partnerID=40&md5=bded053c51ef0c3fd2080196da7a797a},
doi = {10.1016/j.ijhydene.2022.02.225},
year = {2022},
date = {2022-01-01},
journal = {International Journal of Hydrogen Energy},
volume = {47},
number = {33},
pages = {14847-14858},
abstract = {Development of cost-effective, bi-functional carbon electrocatalysts via direct carbonization of ionic liquids (bis(cholinium) tetrachlorocobaltate(II) ([Ch]2[CoCl4]) and bis(1-butyl-3-methylimidazolium) tetrachlorocobaltate(II) ([Bmim]2[CoCl4])) is reported herein for the first time. Carbon electrocatalysts, dual-doped with cobalt and nitrogen, were tested for oxygen reduction (ORR) and oxygen evolution (OER) reactions. Both materials show high bi-functional catalytic activity and excellent stability due to synergistic effects arising from the presence of nitrogen and cobalt. Electrocatalyst prepared by carbonization of [Ch]2[CoCl4] show exceptional activity and selectivity toward ORR. Conversely, electrocatalyst prepared from [Bmim]2[CoCl4] showed a slightly better OER performance indicating that different catalytic sites are responsible for O2 reduction and H2O oxidation. Parent CoO particles with graphitic nitrogen boost activity for ORR, while elemental Co supported by nitrogen atoms is responsible for OER activity. Finally, energy consumption during electrolytic oxygen production was calculated revealing energy saving when using two materials as anode electrocatalysts. © 2022 Hydrogen Energy Publications LLC},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Kavitha, E.; Ramarajan, D.; Rakić, A.; Dimić, D.; Sudha, S.; Nirmala, P. N.
Structural, spectroscopic, quantum chemical, and molecular docking investigation of (E)-N'-(2,5-dimethoxybenzylidene)picolinohydrazide Journal Article
In: Journal of Molecular Structure, 1253 , 2022.
@article{Kavitha2022,
title = {Structural, spectroscopic, quantum chemical, and molecular docking investigation of (E)-N'-(2,5-dimethoxybenzylidene)picolinohydrazide},
author = {E. Kavitha and D. Ramarajan and A. Rakić and D. Dimić and S. Sudha and P. N. Nirmala},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85123161444&doi=10.1016%2fj.molstruc.2021.132259&partnerID=40&md5=963ae66bf2ae65ea7153cee615d77a44},
doi = {10.1016/j.molstruc.2021.132259},
year = {2022},
date = {2022-01-01},
journal = {Journal of Molecular Structure},
volume = {1253},
abstract = {Schiff bases and hydrazides are groups of compounds with important biological activities. In this contribution, (E)-N'-(2,5-dimethoxybenzylidene)picolinohydrazide (DBP) was synthesized and characterized by X-ray crystallography, IR, Raman, UV–vis and NMR spectroscopies. The Hirshfeld surface analysis was performed to investigate the interactions within the crystal package. The structure of DBP was optimized by several functionals (B3LYP, CAM-B3LYP, B3PW91, M05-2X, and M06-2X) in conjunction with the 6-311++G(d,p) basis set. The suitable level of theory was determined based on the comparison between experimental and theoretical bond lengths and angles (M06-2X/6-311++G(d,p)). The Natural Bond Orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) approaches were used for the quantification of the interaction strengths within a structure. The experimental IR and Raman peaks were assigned based on the calculated one, with the aid of the Potential Energy Distribution (PED) analysis. The 1H and 13C NMR signals were also assigned when compared to the calculated ones. The reproducibility of the experimental results proved that a suitable level of theory was obtained. The experimental UV–vis spectra consisted of a wide peak between 200 and 450 nm, while the most prominent theoretical transitions were located at 324, 231, and 213 nm. The nonlinear optical (NLO) studies Z-scan experiment allowed the determination of the nonlinear absorption coefficient and nonlinear refractive index, thus proving that DBP can be used as NLO material. Various reactivity descriptors of DBP and its analogs were computed and the reactivity was checked towards Cyclin-Dependent Kinase 2 protein, with the influence of structural parameters explained. © 2021 Elsevier B.V.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Kremenovic, A.; Grujic-Brojcin, M.; Tomic, N.; Lazovic, V.; Bajuk-Bogdanovic, D.; Krstic, J.; Scepanovic, M.
Size-strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis Journal Article
In: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 78 , pp. 214-222, 2022.
@article{Kremenovic2022214,
title = {Size-strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis},
author = {A. Kremenovic and M. Grujic-Brojcin and N. Tomic and V. Lazovic and D. Bajuk-Bogdanovic and J. Krstic and M. Scepanovic},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128024948&doi=10.1107%2fS2052520622001731&partnerID=40&md5=9d6ab1cf458340d171fcafb7a2696ce8},
doi = {10.1107/S2052520622001731},
year = {2022},
date = {2022-01-01},
journal = {Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
volume = {78},
pages = {214-222},
abstract = {A size-strain line-broadening analysis of the XRPD patterns and Raman spectra for two anatase/brookite (TiO2)-based nanocomposites with carbon (C) was carried out and the results compared with those of a similar sample free of carbon. The crystal structures and microstructures of anatase and brookite, as well as their relative abundance ratio, have been refined from XRPD data by the Rietveld method (the low amount of carbon is neglected). The XRPD size-strain analysis resulted in reliable structure and microstructure results for both anatase and brookite. The experimental Raman spectra of all the samples in the region 100-200 cm-1are dominated by a strong feature primarily composed of the most intense modes of anatase (Eg ) and brookite (A 1g ). The anatase crystallite sizes of 14-17 nm, estimated by XRPD, suggest the application of the phonon confinement model (PCM) for the analysis of the anatase Eg mode, whereas the relatively large brookite crystallite size (27-29 nm) does not imply the use of the PCM for the brookite A 1g mode. Superposition of the anatase Eg mode profile, calculated by the PCM, and the Lorentzian shape of the brookite A 1g mode provide an appropriate simulation of the change in the dominant Raman feature in the spectra of TiO2-based nanocomposites with carbon. Raman spectra measured in the high-frequency range (1000-2000 cm-1) provide information on carbon in the investigated nanocomposite materials. The results from field-emission scanning electron microscope (SEM), thermogravimetric analysis (TGA), Fourier transform infrared (FTIR) spectroscopy and nitrogen physisorption measurements support the XRPD and Raman results. © 2022 International Union of Crystallography. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Rupar, J.; Bajuk-Bogdanović, D.; Milojević-Rakić, M.; Krstić, J.; Upadhyay, K.; Gavrilov, N.; Ležaić, A. Janošević
Tailored porosity development in carbons via Zn2+ monodispersion: Fitting supercapacitors Journal Article
In: Microporous and Mesoporous Materials, 335 , 2022.
@article{Rupar2022,
title = {Tailored porosity development in carbons via Zn2+ monodispersion: Fitting supercapacitors},
author = {J. Rupar and D. Bajuk-Bogdanović and M. Milojević-Rakić and J. Krstić and K. Upadhyay and N. Gavrilov and A. Janošević Ležaić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125955960&doi=10.1016%2fj.micromeso.2022.111790&partnerID=40&md5=d011d2820b7cc0d740a44fb63e79dcc8},
doi = {10.1016/j.micromeso.2022.111790},
year = {2022},
date = {2022-01-01},
journal = {Microporous and Mesoporous Materials},
volume = {335},
abstract = {Here, we propose a novel, electrochemical preparation of in situ N-doped alginate-based carbon precursors with monodispersed zinc ions. Obtained carbons were evaluated by spectroscopic (FTIR, Raman and XPS), textural (N2 physisorption), microscopic (TEM) and elemental (SEM-EDS) descriptors to establish their distinctive features originating from different synthetic procedures. Carbons characteristics were assessed in view of several carbonization temperatures applied for their preparation from alginate precursors, and individual and joint effect of zinc and nitrogen on the precursor. Obtained Zn monodispersion, emphasizes the significance of electrochemical preparation, allowing increasing temperature to induce changes from its ionic form to carbonate and oxide, while at 800 °C ZnO further reduces and evaporates. Since homogeneously dispersed Zn species acts as porosity evolving agent during carbonization, a substantial surface area is developed, in the range 718–1056 m2 g−1. Textural properties revealed that the use of rivanol as an N-doping agent shields carbon scaffold from porosity overdevelopment. The alginate-based carbons are probed as electrode materials for supercapacitors and surface/textural properties connected to electrochemical results. Controlled electrochemical dispersion of zinc and, in situ N–doping with rivanol, developed a bio-based material of excellent capacitance (265 F g−1 @5 mV s−1) and stability. This study reflects key features in material design necessary for engineering upcoming supercapacitors. © 2022 Elsevier Inc.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Karačić, D.; Gutić, S. J.; Vasić, B.; Mirsky, V. M.; Skorodumova, N. V.; Mentus, S. V.; Pašti, I. A.
Electrochemical reduction of thin graphene-oxide films in aqueous solutions – Restoration of conductivity Journal Article
In: Electrochimica Acta, 410 , 2022.
@article{Karačić2022,
title = {Electrochemical reduction of thin graphene-oxide films in aqueous solutions – Restoration of conductivity},
author = {D. Karačić and S. J. Gutić and B. Vasić and V. M. Mirsky and N. V. Skorodumova and S. V. Mentus and I. A. Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124489540&doi=10.1016%2fj.electacta.2022.140046&partnerID=40&md5=f9c21ca06b38066d123f026931636fe8},
doi = {10.1016/j.electacta.2022.140046},
year = {2022},
date = {2022-01-01},
journal = {Electrochimica Acta},
volume = {410},
abstract = {Graphene oxide finds applications in different fields of science, including energy conversion. Electrochemical reduction of graphene oxide (GO) significantly improves its conductivity. However, the kinetics of this process depends on the solvent, supporting electrolyte, pH, and numerous other factors. Most studies report the macroscopic views and ex-situ properties of reduced GO. To expand the knowledge about GO reduction, in this study, we used cyclic voltammetry (CV), simultaneous 2 points and 4 points resistance measurement (s24), conductive atomic force microscopy (AFM), and theoretical calculations. Using CV, we demonstrated that the choice of supporting electrolyte (KCl or LiCl) influences the potential range in which electrochemical GO reduction occurs. The activation energy of this process was estimated to be below 30 kJ mol‒1 in both electrolytes, being significantly lower than that required for thermal reduction of GO. Simultaneous in situ s24 resistance measurements suggest that GO films reach a highly conductive state at deep negative potentials, with an abrupt, irreversible switch from non-conductive to the conductive state. However, conductive AFM presents a more exact picture of this process: the reduction of GO films starts locally while the formed conductive islands grow during the reduction. This mechanism was confirmed by theoretical calculations indicating that the reduction starts on isolated oxygen-functional groups over the GO basal plane, while clustered OH groups are more difficult to reduce. The presented results can help in tailoring reduced GO for a particular electrochemical application by precisely controlling the reduction degree and percentage of the conductive area of the reduced GO films. © 2022 Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Bartolić, D.; Mojović, M.; Prokopijević, M.; Djikanović, D.; Kalauzi, A.; Mutavdžić, D.; Baošić, R.; Radotić, K.
Lignin and organic free radicals in maize (Zea mays L.) seeds in response to aflatoxin B1 contamination: an optical and EPR spectroscopic study Journal Article
In: Journal of the Science of Food and Agriculture, 102 (6), pp. 2500-2505, 2022.
@article{Bartolić20222500,
title = {Lignin and organic free radicals in maize (Zea mays L.) seeds in response to aflatoxin B1 contamination: an optical and EPR spectroscopic study},
author = {D. Bartolić and M. Mojović and M. Prokopijević and D. Djikanović and A. Kalauzi and D. Mutavdžić and R. Baošić and K. Radotić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85118771838&doi=10.1002%2fjsfa.11591&partnerID=40&md5=0c702ebc1e1f64180a75b337db6ff19a},
doi = {10.1002/jsfa.11591},
year = {2022},
date = {2022-01-01},
journal = {Journal of the Science of Food and Agriculture},
volume = {102},
number = {6},
pages = {2500-2505},
abstract = {BACKGROUND: Aflatoxin B1 (AFB1) is the most dangerous of the mycotoxins that contaminate cereal seeds naturally. A stress lignin formation is linked with the accumulation of reactive oxygen species causing a change in the redox status and formation of stable organic radicals, constituting the first layer of defense. The relationship between AFB1 and changes in lignin organic free radicals in seeds is not known, nor is the part of the seed that is more targeted. Using optical and electron paramagnetic resonance spectroscopy, we investigated AFB1-induced changes in lignin and organic free radicals in seeds, and whether the inner and outer seed fractions differ in response to increasing AFB1. RESULTS: Different changes in the content of lignin and free radicals with increasing AFB1 concentrations were observed in the two seed fractions. There was a significant positive linear correlation (R = 0.9923},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Balčiūnaitė, A.; Upadhyay, K. K.; Radinović, K.; Santos, D. M. F.; Montemor, M. F.; Šljukić, B.
Steps towards highly-efficient water splitting and oxygen reduction using nanostructured β-Ni(OH)2 Journal Article
In: RSC Advances, 12 (16), pp. 10020-10028, 2022.
@article{Balčiūnaitė202210020,
title = {Steps towards highly-efficient water splitting and oxygen reduction using nanostructured β-Ni(OH)2},
author = {A. Balčiūnaitė and K. K. Upadhyay and K. Radinović and D. M. F. Santos and M. F. Montemor and B. Šljukić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85128728754&doi=10.1039%2fd2ra00914e&partnerID=40&md5=c8e77c4005438d6f0e8f7c4cd5baaa74},
doi = {10.1039/d2ra00914e},
year = {2022},
date = {2022-01-01},
journal = {RSC Advances},
volume = {12},
number = {16},
pages = {10020-10028},
abstract = {β-Ni(OH)2 nanoplatelets are prepared by a hydrothermal procedure and characterized by scanning and transmission electron microscopy, X-ray diffraction analysis, Raman spectroscopy, and X-ray photoelectron spectroscopy. The material is demonstrated to be an efficient electrocatalyst for oxygen reduction, oxygen evolution, and hydrogen evolution reactions in alkaline media. β-Ni(OH)2 shows an overpotential of 498 mV to reach 10 mA cm−2 towards oxygen evolution, with a Tafel slope of 149 mV dec−1 (decreasing to 99 mV dec−1 at 75 °C), along with superior stability as evidenced by chronoamperometric measurements. Similarly, a low overpotential of −333 mV to reach 10 mA cm−2 (decreasing to only −65 mV at 75 °C) toward hydrogen evolution with a Tafel slope of −230 mV dec−1 is observed. Finally, β-Ni(OH)2 exhibits a noteworthy performance for the ORR, as evidenced by a low Tafel slope of −78 mV dec−1 and a number of exchanged electrons of 4.01 (indicating direct 4e−-oxygen reduction), whereas there are only a few previous reports on modest ORR activity of pure Ni(OH)2 © 2022 The Royal Society of Chemistry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Bondzic, A. M.; Pasti, T. D. Lazarevic; Pasti, I. A.; Bondzic, B. P.; Momcilovic, M. D.; Loosen, A.; Parac-Vogt, T. N.
Synergistic Effect of Sorption and Hydrolysis by NU-1000 Nanostructures for Removal and Detoxification of Chlorpyrifos Journal Article
In: ACS Applied Nano Materials, 5 (3), pp. 3312-3324, 2022.
@article{Bondzic20223312,
title = {Synergistic Effect of Sorption and Hydrolysis by NU-1000 Nanostructures for Removal and Detoxification of Chlorpyrifos},
author = {A. M. Bondzic and T. D. Lazarevic Pasti and I. A. Pasti and B. P. Bondzic and M. D. Momcilovic and A. Loosen and T. N. Parac-Vogt},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126108627&doi=10.1021%2facsanm.1c03863&partnerID=40&md5=f5361de8aab1a5704f0bf6fef184c468},
doi = {10.1021/acsanm.1c03863},
year = {2022},
date = {2022-01-01},
journal = {ACS Applied Nano Materials},
volume = {5},
number = {3},
pages = {3312-3324},
abstract = {Organophosphate-based pesticides have remarkably contributed to the agriculture industry, but their toxicity has a large negative impact on the environment as well as on the health of humans and other living organisms. Most of the methods developed to remedy the organophosphate pesticide toxicity are very time-consuming and are based on their adsorption onto different materials and/or their degradation to nontoxic species. In this study, detoxification of three structurally different organophosphate pesticides was investigated using an NU-1000 metal-organic framework. We showed that NU-1000 is an excellent agent for fast (average time ≤ 3 min) and effective removal of organophosphate pesticides with an aromatic heterocyclic moiety. In particular, superior detoxification of chlorpyrifos solution after NU-1000 treatment was achieved after only 1 min. The combination of experimental and computational methods revealed that the synergic effects of sorption and hydrolysis are responsible for the superior removal of CHP by NU-1000. The sorption process occurs on the Zr node (chemisorption) and pyrene linkers (physisorption) following pseudo-first-order kinetics during the first minute, and a pseudo-second-order model fits the entire time range. The multilayer adsorption of chlorpyrifos or its hydrolyzed product, 3,5,6-trichloro-2-pyridinol, takes place on a pyrene linker, whereas the aliphatic part of the molecule remains chemisorbed on the Zr node. Such unique synergy between induced sorption and hydrolysis of chlorpyrifos by NU-1000 results in its fast and effective removal with rapid detoxification in non-buffered solutions. © 2022 American Chemical Society. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Ležaić, A. Janošević; Bajuk-Bogdanović, D.; Krstić, J.; Jovanović, Z.; Mravik, Ž.; Kovač, J.; Gavrilov, N.
What role does carbonized tannic acid play in energy storage composites? Journal Article
In: Fuel, 312 , 2022.
@article{JanoševićLežaić2022b,
title = {What role does carbonized tannic acid play in energy storage composites?},
author = {A. Janošević Ležaić and D. Bajuk-Bogdanović and J. Krstić and Z. Jovanović and Ž. Mravik and J. Kovač and N. Gavrilov},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85126289990&doi=10.1016%2fj.fuel.2021.122930&partnerID=40&md5=0aa17e7cdfa8f3830ad69a8567120ce4},
doi = {10.1016/j.fuel.2021.122930},
year = {2022},
date = {2022-01-01},
journal = {Fuel},
volume = {312},
abstract = {Transformation of tannic acid (TA), a cheap, abundant and environmentally friendly (by)product, upon carbonization at various temperatures was examined as it is extensively being used in energy storing devices. In addition of reviling what is happening with TA upon carbonization, a step further has been taken to scrutinize the role of carbonized TA (CTA) playing in energy storage composites. Increasing the carbonization temperature from 500 °C to 800 °C led to a nine orders of magnitude increase in conductivity, from 9·10–9 S cm−1 to 6 S cm−1, respectively. Concurrently, transformation from largely mesoporous and low surface area (≈10 m2 g−1, at 500 °C) to dominantly microporous materials with respectable surface area (≈292 m2 g−1, at 800 °C) is evidenced, while surface oxygen content dropped from 18.2 to 3.5 at.% in the same temperature range. Capacitance values are determined to see how it might contribute to the overall capacitance of composites. It was found that capacitance is greatly affected by these transformations and range from 18 F g−1 to 38 F g−1 when in pristine carbonized condition, to 75 F g−1 when mixed with conducting Vulcan XC72. Decoupling electric double layer and diffusion limited capacitance (Cdiff) indicated that later is predominant and can be associated with transformations of various surface oxygen groups with linear relationship found between Cdiff and surface area occupied by oxygen per gram of sample. Presented results suggest that carbonized TA can contribute significantly to capacitance and conductivity as a part of a composite electrode in energy storing devices and its contribution to overall capacitance cannot be neglected. Alternatively, carbonized TA, pristine or activated, can be viewed as a cheap and abundant material for green supercapacitors. © 2021 Elsevier Ltd},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gledović, A.; Bajuk-Bogdanović, D.; Uskoković-Marković, S.; Pavun, L.; Savić, S.; Lezaić, A. J.
In: Hemijska Industrija, 76 (1), pp. 29-42, 2022.
@article{Gledović202229,
title = {Low energy nanoemulsions as carriers for essential oils in topical formulations for antioxidant skin protection [Niskoenergetske nanoemulzije kao nosači za etarska ulja u topikalnim formulacijama za antioksidantnu zaštitu kože]},
author = {A. Gledović and D. Bajuk-Bogdanović and S. Uskoković-Marković and L. Pavun and S. Savić and A. J. Lezaić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85140468529&doi=10.2298%2fHEMIND210509004G&partnerID=40&md5=f748c31a3474ac9c5e1dd15150bc087e},
doi = {10.2298/HEMIND210509004G},
year = {2022},
date = {2022-01-01},
journal = {Hemijska Industrija},
volume = {76},
number = {1},
pages = {29-42},
abstract = {In this study several essential oils (EOs): basil – BA, lemon balm – LB and oregano – OR were incorporated into nanoemulsions (NEs) as prospective carriers for natural and sensitive bioactives. NEs were prepared via the phase inversion composition (PIC) method, which is an energy-efficient cold process. Physicochemical stability of NEs was confirmed by particle size distribution analysis, electrical conductivity and pH value measurements, as well as by optical microscopy observations. The type of EO and the surfactant and oil mix concentration were found to be crucial factors governing the NE properties and stability. Raman spectra of the EOs confirmed main active ingredients and provided detection of interactions with the nanocarrier, which is a novel application of this technique. The antioxidant activity towards DPPH radical in methanol was concentration-dependent with a similar trend for individual oils and oil-loaded NEs (OR> LB> BA). However, the ABTS test in an aqueous medium revealed notable change in the order of activity after EO nanonisation at higher EO concentrations. Overall, it was found that OR-NE was the most effective and stable system, since OR acted as a co-stabiliser in the NE formulation, and its remarkably high antioxidant activity was successfully preserved during 6 months of storage. © 2022, Association of the Chemical Engineers of Serbia. All rights reserved.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Jocić, A.; Breitenbach, S.; Bajuk-Bogdanović, D.; Pašti, I. A.; Unterweger, C.; Fürst, C.; Lazarević-Pašti, T.
Viscose-Derived Activated Carbons Fibers as Highly Efficient Adsorbents for Dimethoate Removal from Water Journal Article
In: Molecules, 27 (5), 2022.
@article{Jocić2022,
title = {Viscose-Derived Activated Carbons Fibers as Highly Efficient Adsorbents for Dimethoate Removal from Water},
author = {A. Jocić and S. Breitenbach and D. Bajuk-Bogdanović and I. A. Pašti and C. Unterweger and C. Fürst and T. Lazarević-Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125167382&doi=10.3390%2fmolecules27051477&partnerID=40&md5=81105c00a2f00ad4b8b97a5e89092b08},
doi = {10.3390/molecules27051477},
year = {2022},
date = {2022-01-01},
journal = {Molecules},
volume = {27},
number = {5},
abstract = {Extensive use of pesticides resulting in their accumulation in the environment presents a hazard for their non-target species, including humans. Hence, efficient remediation strategies are needed, and, in this sense, adsorption is seen as the most straightforward approach. We have studied activated carbon fibers (ACFs) derived from viscose fibers impregnated with diammonium hydrogen phosphate (DAHP). By changing the amount of DAHP in the impregnation step, the chemical composition and textural properties of ACFs are effectively tuned, affecting their performance for dimethoate removal from water. The prepared ACFs effectively reduced the toxicity of treated water samples, both deionized water solutions and spiked tap water samples, under batch conditions and in dynamic filtration experiments. Using the results of physicochemical characterization and dimethoate adsorption measurements, multiple linear regression models were made to reliably predict performance towards dimethoate removal from water. These models can be used to quickly screen among larger sets of possible adsorbents and guide the development of novel, highly efficient adsorbents for dimethoate removal from water. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Vasić, M. M.; Žák, T.; Minić, D. M.
In: Journal of Thermal Analysis and Calorimetry, 147 (5), pp. 3543-3551, 2022.
@article{Vasić20223543,
title = {Kinetics and influence of thermally induced crystallization of Fe,Ni-containing phases on thermomagnetic properties of Fe40Ni40B12Si8 amorphous alloy},
author = {M. M. Vasić and T. Žák and D. M. Minić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85104519208&doi=10.1007%2fs10973-021-10819-x&partnerID=40&md5=3b45d292fcdc3c963d41874830a1af9a},
doi = {10.1007/s10973-021-10819-x},
year = {2022},
date = {2022-01-01},
journal = {Journal of Thermal Analysis and Calorimetry},
volume = {147},
number = {5},
pages = {3543-3551},
abstract = {Thermal treatment of Fe40Ni40B12Si8 amorphous alloy leads to crystallization of various Fe and Ni-containing phases and their recrystallization, affecting the functional properties of the alloy. Kinetics of multistep crystallization of Fe40Ni40B12Si8 amorphous alloy and influence of thermally induced microstructural transformations on magnetic moment of the alloy were studied by means of structural examination, thermal analysis and thermomagnetic measurements. Temperature regions of growth and loss of magnetic moment of the alloy were correlated with the microstructural changes. Curie temperatures of the alloy in fully amorphous and fully crystallized form were observed at 620 and 910 K, respectively. Detailed kinetic study including deconvolution of the complex exothermic DTA peaks yielded Arrhenius parameters and kinetic model of individual crystallization steps, which reflect the nature of the studied processes and the alloy chemical composition. The obtained parameters and kinetic models can be used for kinetic predictions of thermal stability and functionality of the alloy. © 2021, Akadémiai Kiadó, Budapest, Hungary.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Shobana, D.; Sudha, S.; Ramarajan, D.; Dimić, D.
In: Journal of Molecular Structure, 1250 , 2022.
@article{Shobana2022,
title = {Synthesis, crystal structure, spectral characterization and Hirshfeld surface analysis of (E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide single-crystal – a novel NLO active material},
author = {D. Shobana and S. Sudha and D. Ramarajan and D. Dimić},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85119415061&doi=10.1016%2fj.molstruc.2021.131856&partnerID=40&md5=84488b887e93db54b3a1cec830fcb61d},
doi = {10.1016/j.molstruc.2021.131856},
year = {2022},
date = {2022-01-01},
journal = {Journal of Molecular Structure},
volume = {1250},
abstract = {(E)-N′-(3-ethoxy-4-hydroxybenzylidene)-4-fluorobenzohydrazide (3E4H4FB) single crystal was obtained by recrystallization method. Single-crystal X-ray diffraction analysis revealed the crystalline structure, packing, and molecular geometry features of the prepared crystal. The structural parameters such as bond distances and angles of 3E4H4FB crystal were discussed. The B3LYP/6-311G(d,p) level of theory was used to do optimize the structure, and the computed results reveal that the optimized geometry can perfectly replicate the crystal structure. The inter- and intramolecular hydrogen bonding interactions were also interpreted. Hirshfeld surface analysis was used to elucidate and quantify the intermolecular interactions between the molecules in the crystal structure. FTIR analysis was applied to identify the characteristic functional groups of the synthesized crystal. Natural bond orbital (NBO) and Quantum Theory of Atoms in Molecules (QTAIM) analyzes of the molecule were also used to quantify interactions present in the molecule. The excitation wavelengths, oscillator strengths, and excitation energies were determined by the TD-DFT calculations and compared to the experimental wavelengths. The charge transfer within the molecule was explained by the frontier molecular orbital analysis. Nonlinear optical (NLO) properties were calculated to predict the electric dipole moment and first-order hyperpolarizability of the compound. The static third-order susceptibility value was measured by the Z-scan technique. Finally, the ecotoxicity impact of the novel NLO material was assessed towards fish, daphnia, and green algae. © 2021 Elsevier B.V.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Milovanović, B.; Petković, M.; Etinski, M.
Alkaline earth cations binding mode tailors excited-state charge transfer properties of guanine quadruplex: A TDDFT study Journal Article
In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 267 , 2022.
@article{Milovanović2022,
title = {Alkaline earth cations binding mode tailors excited-state charge transfer properties of guanine quadruplex: A TDDFT study},
author = {B. Milovanović and M. Petković and M. Etinski},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85119192126&doi=10.1016%2fj.saa.2021.120584&partnerID=40&md5=f14bec88769f951c225f237bd93b8211},
doi = {10.1016/j.saa.2021.120584},
year = {2022},
date = {2022-01-01},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
volume = {267},
abstract = {Quadruplexes formed by nucleic acids and their derivates tend to chelate different monovalent and bivalent cations, which simultaneously affect their excited electronic states properties. Cation binding to every and every other cavity of the central ion channel could be exploited for tuning exited-state charge transfer properties. In this work we utilize set of descriptors constructed on the basis of the one-electron transition density matrix obtained using linear-response TDDFT to study excited states properties of four crystallized tetramolecular quadruplexes that chelate alkaline earth cations (Ca2+, Sr2+ and Ba2+). Here, we show that alkaline earth cations situated at adjacent vacancies promote existence of the nucleobase-metal charge separation (CS) states, contrary to the structures with cations that occupy every second available vacancy. We argued that stabilization of these CS states is due to the strong electric field that stabilizes d orbitals of the cations which accept an excited-electron. Moreover, CS content is increased and redshifted below the first bright transition when number of the chelated cations is increased. Hydration effects stabilized CS states and increased their relative content. We also identified electron detachment states in the broad energy range for the Ca2+ containing system. These findings are valuable for understanding and development of the novel nanostructures based on the quadruplex scaffold with adjustable optical properties. © 2021 Elsevier B.V.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Pavković, N.; Milovanović, B.; Stanojević, A.; Etinski, M.; Petković, M.
Proton leap: Shuttling of protons onto benzonitrile Journal Article
In: Physical Chemistry Chemical Physics, 24 (6), pp. 3958-3969, 2022.
@article{Pavković20223958,
title = {Proton leap: Shuttling of protons onto benzonitrile},
author = {N. Pavković and B. Milovanović and A. Stanojević and M. Etinski and M. Petković},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124443029&doi=10.1039%2fd1cp04338b&partnerID=40&md5=ccaf6e2e750c2dbb7a4961b04362706c},
doi = {10.1039/d1cp04338b},
year = {2022},
date = {2022-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {24},
number = {6},
pages = {3958-3969},
abstract = {The detailed description of chemical transformations in the interstellar medium allows deciphering the origin of a number of small and medium-sized organic molecules. We present density functional theory analysis of proton transfer from the trihydrogen cation and the ethenium cation to benzonitrile, a recently discovered species in the Taurus Molecular Cloud 1. Detailed energy transformations along the reaction paths were analyzed using the interacting quantum atoms methodology, which elucidated how the proton carrier influences the lightness to deliver the proton to benzonitrile's nitrogen atom. The proton carriers' deformation energy represents the largest destabilizing effect, whereas a proton's promotion energy, the benzonitrile-proton Coulomb attraction, as well as non-classical benzonitrile-proton and carrier-proton interaction are the dominant stabilizing energy components. As two ion-molecule reactions proceed without energy barriers, rate constants were estimated using the classical capture theory and were found to be an order of magnitude larger for the reaction with the trihydrogen cation compared to that with the ethenium cation (∼10-8 and 10-9 cm3 s-1, respectively). These results were obtained both with quantum chemical and ab initio molecular dynamics simulations (the latter performed at 10 K and 100 K), confirming that up to 100 K both systems choose energetically undemanding routes by tracking the corresponding minimum energy paths. A concept of a turning point is introduced, which is an equivalent to the transition state in barrierless reactions. © the Owner Societies.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Rafailović, L. D.; Jovanović, A. Z.; Gutić, S. J.; Wehr, J.; Rentenberger, C.; Trišović, T. L.; Pašti, I. A.
In: ACS Omega, 7 (5), pp. 4352-4362, 2022.
@article{Rafailović20224352,
title = {New Insights into the Metallization of Graphene-Supported Composite Materials-from 3D Cu-Grown Structures to Free-Standing Electrodeposited Porous Ni Foils},
author = {L. D. Rafailović and A. Z. Jovanović and S. J. Gutić and J. Wehr and C. Rentenberger and T. L. Trišović and I. A. Pašti},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85124163059&doi=10.1021%2facsomega.1c06145&partnerID=40&md5=e258da654fe32becb3e24bedcc4a5d77},
doi = {10.1021/acsomega.1c06145},
year = {2022},
date = {2022-01-01},
journal = {ACS Omega},
volume = {7},
number = {5},
pages = {4352-4362},
abstract = {The conductivity and the state of the surface of supports are of vital importance for metallization via electrodeposition. In this study, we show that the metallization of a carbon fiber-reinforced polymer (CFRP) can be carried out directly if the intermediate graphene oxide (GO) layer is chemically reduced on the CFRP surface. Notably, this approach utilizing only the chemically reduced GO as a conductive support allows us to obtain insights into the interaction of rGO and the electrodeposited metal. Our study reveals that under the same contact current experimental conditions, the electrodeposition of Cu and Ni on rGO follows significantly different deposition modes, resulting in the formation of three-dimensional (3D) and free-standing metallic foils, respectively. Considering that Ni adsorption energy is larger than Ni cohesive energy, it is expected that the adhesion of Ni on rGO@CFRP is enhanced compared to Cu. In contrast, the adhesion of deposited Ni is reduced, suggesting diffusion of H+ between rGO and CFRP, which promotes the hydrogen evolution reaction (HER) and results in the formation of free-standing Ni foils. We ascribe this phenomenon to the unique properties of rGO and the nature of Cu and Ni deposition from electrolytic baths. In the latter, the high adsorption energy of Ni on defective rGO along with HER is the key factor for the formation of the porous layer and free-standing foils. © 2022 The Authors. Published by American Chemical Society.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Pagnacco, M. C.; Maksimović, J. P.; Daković, M.; Bokic, B.; Mouchet, S. R.; Verbiest, T.; Caudano, Y.; Kolaric, B.
Spontaneous Symmetry Breaking: The Case of Crazy Clock and Beyond Journal Article
In: Symmetry, 14 (2), 2022.
@article{Pagnacco2022c,
title = {Spontaneous Symmetry Breaking: The Case of Crazy Clock and Beyond},
author = {M. C. Pagnacco and J. P. Maksimović and M. Daković and B. Bokic and S. R. Mouchet and T. Verbiest and Y. Caudano and B. Kolaric},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125323605&doi=10.3390%2fsym14020413&partnerID=40&md5=d762fe5b802c2a6db122d689491b7164},
doi = {10.3390/sym14020413},
year = {2022},
date = {2022-01-01},
journal = {Symmetry},
volume = {14},
number = {2},
abstract = {In this work, we describe the crazy-clock phenomenon involving the state I (low iodide and iodine concentration) to state II (high iodide and iodine concentration with new iodine phase) transition after a Briggs–Rauscher (BR) oscillatory process. While the BR crazy-clock phenomenon is known, this is the first time that crazy-clock behavior is linked and explained with the symmetry-breaking phenomenon, highlighting the entire process in a novel way. The presented phenomenon has been thoroughly investigated by running more than 60 experiments, and evaluated by using statistical cluster K-means analysis. The mixing rate, as well as the magnetic bar shape and dimensions, have a strong influence on the transition appearance. Although the transition for both mixing and no-mixing conditions are taking place completely randomly, by using statistical cluster analysis we obtain different numbers of clusters (showing the time-domains where the transition is more likely to occur). In the case of stirring, clusters are more compact and separated, revealed new hidden details regarding the chemical dynamics of nonlinear processes. The significance of the presented results is beyond oscillatory reaction kinetics since the described example belongs to the small class of chemical systems that shows intrinsic randomness in their response and it might be considered as a real example of a classical liquid random number generator. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Milojević-Rakić, M.; Popadić, D.; Ležaić, A. Janošević; Jevremović, A.; Vasiljević, B. Nedić; Uskoković-Marković, S.; Bajuk-Bogdanović, D.
MFI, BEA and FAU zeolite scavenging role in neonicotinoids and radical species elimination Journal Article
In: Environmental Science: Processes and Impacts, 24 (2), pp. 265-276, 2022.
@article{Milojević-Rakić2022265,
title = {MFI, BEA and FAU zeolite scavenging role in neonicotinoids and radical species elimination},
author = {M. Milojević-Rakić and D. Popadić and A. Janošević Ležaić and A. Jevremović and B. Nedić Vasiljević and S. Uskoković-Marković and D. Bajuk-Bogdanović},
url = {https://www.scopus.com/inward/record.uri?eid=2-s2.0-85125211909&doi=10.1039%2fd1em00437a&partnerID=40&md5=3b7d2c4f66a95446b63e39a86839c5c1},
doi = {10.1039/d1em00437a},
year = {2022},
date = {2022-01-01},
journal = {Environmental Science: Processes and Impacts},
volume = {24},
number = {2},
pages = {265-276},
abstract = {Ecotoxicity caused by neonicotinoid pesticides is largely due to oxidative stress on non-target species. Due to the fact that reactive radical species reach the environment, materials intended for pesticide removal should be applicable for the simultaneous removal of reactive radicals, as well. This work uses the spectroscopic, adsorptive and antioxidant responses from MFI, FAU and BEA zeolites as descriptors of their potential environmental importance. Different network structures and Si/Al ratios were correlated with excellent zeolite adsorption properties, as over 200 mg g-1 of investigated neonicotinoids, acetamiprid and imidacloprid, was achieved in one cycle. Additionally, after two regeneration steps, over 450 mg g-1 adsorbed pesticides were retained, in three adsorption cycles. Overall the best results were detected for the FAU zeotype in both tested applications, insecticide adsorption and radical-scavenging performance, with and without insecticides present. The proposed mechanism for adsorption relies on kinetic investigation, isotherm modelling and spectroscopic post-adsorption analysis and targets zeolite hydroxyl/siloxane groups as active sites for insecticide adsorption via hydrogen bonding. Neat, well-defined zeolite structures enable their prospective application in ecotoxic species removal. This journal is © The Royal Society of Chemistry.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}