TY  - JOUR
AU  - Sredojević, Dušan
AU  - Vukoje, Ivana
AU  - Trpkov, Đorđe
AU  - Brothers, Edward N.
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12995
AB  - In addition to providing a sustainable route to green alternative energy and chemical supplies from a cheap and abundant carbon source, recycling CO2 offers an excellent way to reduce net anthropogenic global CO2 emissions. This can be achieved via catalysis on 2D materials. These materials are atomically thin and have unique electrical and catalytic properties compared to bigger nanoparticles and conventional bulk catalysts, opening a new arena in catalysis. This paper examines the efficacy of hexagonal boron nitride (h-BN) lattices with vacancy defects for CO2 electroreduction (CO2RR). We conducted in-depth investigations on different CO2RR electrocatalytic reaction pathways on various h-BN vacancy sites using a computational hydrogen model (CHE). It was shown that CO binds to h-BN vacancies sufficiently to ensure additional electron transfer processes, leading to higher-order reduction products. For mono-atomic defects VN (removed nitrogen), the electrochemical path of (H+ + e−) pair transfers that would lead to the formation of methanol is most favorable with a limiting potential of 1.21 V. In contrast, the reaction pathways via VB (removed boron) imposes much higher thermodynamic barriers for the formation of all relevant species. With a divacancy VBN, the hydrogen evolution reaction (HER) would be the most probable process due to the low rate-determining barrier of 0.69 eV. On the tetravacancy defects VB3N the pathways toward the formation of both CH4 and CH3OH impose a limiting potential of 0.85 V. At the same time, the HER is suppressed by requiring much higher energy (2.15 eV). Modeling the edges of h-BN reveals that N-terminated zigzag conformation would impose the same limiting potential for the formation of methanol and methane (1.73 V), simultaneously suppressing the HER (3.47 V). At variance, the armchair conformation favors the HER, with a rate-determining barrier of 1.70 eV. Hence, according to our calculations, VB3N and VN are the most appropriate vacancy defects for catalyzing CO2 electroreduction reactions.
T2  - Physical Chemistry Chemical Physics
T1  - A DFT study of CO2 electroreduction catalyzed by hexagonal boron-nitride nanosheets with vacancy defects
VL  - 26
IS  - 10
SP  - 8356
EP  - 8365
DO  - 10.1039/D3CP06186H
ER  - 

@article{
author = "Sredojević, Dušan and Vukoje, Ivana and Trpkov, Đorđe and Brothers, Edward N.",
year = "2024",
abstract = "In addition to providing a sustainable route to green alternative energy and chemical supplies from a cheap and abundant carbon source, recycling CO2 offers an excellent way to reduce net anthropogenic global CO2 emissions. This can be achieved via catalysis on 2D materials. These materials are atomically thin and have unique electrical and catalytic properties compared to bigger nanoparticles and conventional bulk catalysts, opening a new arena in catalysis. This paper examines the efficacy of hexagonal boron nitride (h-BN) lattices with vacancy defects for CO2 electroreduction (CO2RR). We conducted in-depth investigations on different CO2RR electrocatalytic reaction pathways on various h-BN vacancy sites using a computational hydrogen model (CHE). It was shown that CO binds to h-BN vacancies sufficiently to ensure additional electron transfer processes, leading to higher-order reduction products. For mono-atomic defects VN (removed nitrogen), the electrochemical path of (H+ + e−) pair transfers that would lead to the formation of methanol is most favorable with a limiting potential of 1.21 V. In contrast, the reaction pathways via VB (removed boron) imposes much higher thermodynamic barriers for the formation of all relevant species. With a divacancy VBN, the hydrogen evolution reaction (HER) would be the most probable process due to the low rate-determining barrier of 0.69 eV. On the tetravacancy defects VB3N the pathways toward the formation of both CH4 and CH3OH impose a limiting potential of 0.85 V. At the same time, the HER is suppressed by requiring much higher energy (2.15 eV). Modeling the edges of h-BN reveals that N-terminated zigzag conformation would impose the same limiting potential for the formation of methanol and methane (1.73 V), simultaneously suppressing the HER (3.47 V). At variance, the armchair conformation favors the HER, with a rate-determining barrier of 1.70 eV. Hence, according to our calculations, VB3N and VN are the most appropriate vacancy defects for catalyzing CO2 electroreduction reactions.",
journal = "Physical Chemistry Chemical Physics",
title = "A DFT study of CO2 electroreduction catalyzed by hexagonal boron-nitride nanosheets with vacancy defects",
volume = "26",
number = "10",
pages = "8356-8365",
doi = "10.1039/D3CP06186H"
}

Sredojević, D., Vukoje, I., Trpkov, Đ.,& Brothers, E. N.. (2024). A DFT study of CO2 electroreduction catalyzed by hexagonal boron-nitride nanosheets with vacancy defects. in Physical Chemistry Chemical Physics, 26(10), 8356-8365.
https://doi.org/10.1039/D3CP06186H

Sredojević D, Vukoje I, Trpkov Đ, Brothers EN. A DFT study of CO2 electroreduction catalyzed by hexagonal boron-nitride nanosheets with vacancy defects. in Physical Chemistry Chemical Physics. 2024;26(10):8356-8365.
doi:10.1039/D3CP06186H .

Sredojević, Dušan, Vukoje, Ivana, Trpkov, Đorđe, Brothers, Edward N., "A DFT study of CO2 electroreduction catalyzed by hexagonal boron-nitride nanosheets with vacancy defects" in Physical Chemistry Chemical Physics, 26, no. 10 (2024):8356-8365,
https://doi.org/10.1039/D3CP06186H . .

TY  - JOUR
AU  - Sredojević, Dušan
AU  - Raju, Rajesh K
AU  - Moncho, Salvador
AU  - Belić, Milivoj R.
AU  - Brothers, Edward N.
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9084
AB  - Considering that olefins present a large volume feedstock, it is reasonable to expect that their purification is industrially critical. After the discovery of the nickel bis (dithiolene) complex Ni(S2C2(CF3)2)2 that exhibits electro-catalytic activity with olefins but tends to decompose by a competitive reaction route, related complexes have been explored experimentally and theoretically. In this paper, a computational examination is performed on differently charged cobalt and copper bis (oxothiolene) complexes [M (OSC2(CN)2)2] to test their potential applicability as the catalysts for olefin purification, using the simplest olefin, ethylene. Possible reaction pathways for ethylene addition on these complexes were explored, to determine whether some of these candidates can avoid the reaction route that leads to decomposition, which is distinctive from the nickel complex, and to form stable adducts that can subsequently release ethylene by reduction. Our calculations suggest that the neutral cobalt complex might be an alternative catalyst, because all its forms can bind ethylene to produce stable interligand adducts with moderate to low activation barriers, rather than to form intraligand adducts that lead to decomposition. The calculations also predict that these interligand adducts are capable of releasing ethylene upon reduction. In addition, it can produce the desired interligand adducts following two different reaction pathways, assigned as the direct and the indirect, with no need for anion species as co-catalysts, which is crucial for the nickel complex. Thus, the olefin purification process could be much simpler by using this catalyst.
T2  - Journal of Molecular Modeling
T1  - Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification
VL  - 26
IS  - 8
SP  - 205
DO  - 10.1007/s00894-020-04445-x
ER  - 

@article{
author = "Sredojević, Dušan and Raju, Rajesh K and Moncho, Salvador and Belić, Milivoj R. and Brothers, Edward N.",
year = "2020",
abstract = "Considering that olefins present a large volume feedstock, it is reasonable to expect that their purification is industrially critical. After the discovery of the nickel bis (dithiolene) complex Ni(S2C2(CF3)2)2 that exhibits electro-catalytic activity with olefins but tends to decompose by a competitive reaction route, related complexes have been explored experimentally and theoretically. In this paper, a computational examination is performed on differently charged cobalt and copper bis (oxothiolene) complexes [M (OSC2(CN)2)2] to test their potential applicability as the catalysts for olefin purification, using the simplest olefin, ethylene. Possible reaction pathways for ethylene addition on these complexes were explored, to determine whether some of these candidates can avoid the reaction route that leads to decomposition, which is distinctive from the nickel complex, and to form stable adducts that can subsequently release ethylene by reduction. Our calculations suggest that the neutral cobalt complex might be an alternative catalyst, because all its forms can bind ethylene to produce stable interligand adducts with moderate to low activation barriers, rather than to form intraligand adducts that lead to decomposition. The calculations also predict that these interligand adducts are capable of releasing ethylene upon reduction. In addition, it can produce the desired interligand adducts following two different reaction pathways, assigned as the direct and the indirect, with no need for anion species as co-catalysts, which is crucial for the nickel complex. Thus, the olefin purification process could be much simpler by using this catalyst.",
journal = "Journal of Molecular Modeling",
title = "Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification",
volume = "26",
number = "8",
pages = "205",
doi = "10.1007/s00894-020-04445-x"
}

Sredojević, D., Raju, R. K., Moncho, S., Belić, M. R.,& Brothers, E. N.. (2020). Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification. in Journal of Molecular Modeling, 26(8), 205.
https://doi.org/10.1007/s00894-020-04445-x

Sredojević D, Raju RK, Moncho S, Belić MR, Brothers EN. Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification. in Journal of Molecular Modeling. 2020;26(8):205.
doi:10.1007/s00894-020-04445-x .

Sredojević, Dušan, Raju, Rajesh K, Moncho, Salvador, Belić, Milivoj R., Brothers, Edward N., "Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification" in Journal of Molecular Modeling, 26, no. 8 (2020):205,
https://doi.org/10.1007/s00894-020-04445-x . .

TY  - JOUR
AU  - Đorđević, Vesna R.
AU  - Sredojević, Dušan
AU  - Dostanić, Jasmina
AU  - Lončarević, Davor
AU  - Ahrenkiel, Scott Phillip
AU  - Švrakić, Nenad M.
AU  - Brothers, Edward N.
AU  - Belić, Milivoj R.
AU  - Nedeljković, Jovan
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S1387181118303639
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7763
AB  - Surface modification of Al2O3 powders, prepared using reproducible sol-gel synthetic route with small colorless organic molecules, induces charge transfer complex formation and the appearance of absorption in the visible spectral region. Comprehensive microstructural characterization involving transmission electron microscopy, X-ray diffraction analysis, and nitrogen adsorption–desorption isotherms, revealed that γ-crystalline alumina powders consist of mesoporous particles in the size range from 0.1 to 0.3 μm, with specific surface area of 54.8 m2/g, and pore radius between 3 and 4 nm. The attachment of catecholate-type of ligands (catechol, caffeic acid, gallic acid, dopamine and 2,3-dihydroxy naphthalene), salicylate-type of ligands (salicylic acid and 5-amino salicylic acid), and ascorbic acid, to the surface such γ-Al2O3 particles leads to the formation of colored powders and activates their absorption in visible-light spectral region. To the best of our knowledge, similar transformation of an insulator (Al2O3), with the band gap energy of 8.7 eV, into a semiconductor-like hybrid material with tunable optical properties has not been reported in the literature before. The density functional theory (DFT) calculations with periodic boundary conditions were performed in order to estimate the energy gaps of various inorganic/organic hybrids. The calculated values compare well with the experimental data. The good agreement between the calculated and experimentally determined band gaps was found, thus demonstrating predictive ability of the theory when proper model is used.
T2  - Microporous and Mesoporous Materials
T1  - Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study
VL  - 273
SP  - 41
EP  - 49
DO  - 10.1016/j.micromeso.2018.06.053
ER  - 

@article{
author = "Đorđević, Vesna R. and Sredojević, Dušan and Dostanić, Jasmina and Lončarević, Davor and Ahrenkiel, Scott Phillip and Švrakić, Nenad M. and Brothers, Edward N. and Belić, Milivoj R. and Nedeljković, Jovan",
year = "2019",
abstract = "Surface modification of Al2O3 powders, prepared using reproducible sol-gel synthetic route with small colorless organic molecules, induces charge transfer complex formation and the appearance of absorption in the visible spectral region. Comprehensive microstructural characterization involving transmission electron microscopy, X-ray diffraction analysis, and nitrogen adsorption–desorption isotherms, revealed that γ-crystalline alumina powders consist of mesoporous particles in the size range from 0.1 to 0.3 μm, with specific surface area of 54.8 m2/g, and pore radius between 3 and 4 nm. The attachment of catecholate-type of ligands (catechol, caffeic acid, gallic acid, dopamine and 2,3-dihydroxy naphthalene), salicylate-type of ligands (salicylic acid and 5-amino salicylic acid), and ascorbic acid, to the surface such γ-Al2O3 particles leads to the formation of colored powders and activates their absorption in visible-light spectral region. To the best of our knowledge, similar transformation of an insulator (Al2O3), with the band gap energy of 8.7 eV, into a semiconductor-like hybrid material with tunable optical properties has not been reported in the literature before. The density functional theory (DFT) calculations with periodic boundary conditions were performed in order to estimate the energy gaps of various inorganic/organic hybrids. The calculated values compare well with the experimental data. The good agreement between the calculated and experimentally determined band gaps was found, thus demonstrating predictive ability of the theory when proper model is used.",
journal = "Microporous and Mesoporous Materials",
title = "Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study",
volume = "273",
pages = "41-49",
doi = "10.1016/j.micromeso.2018.06.053"
}

Đorđević, V. R., Sredojević, D., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Švrakić, N. M., Brothers, E. N., Belić, M. R.,& Nedeljković, J.. (2019). Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study. in Microporous and Mesoporous Materials, 273, 41-49.
https://doi.org/10.1016/j.micromeso.2018.06.053

Đorđević VR, Sredojević D, Dostanić J, Lončarević D, Ahrenkiel SP, Švrakić NM, Brothers EN, Belić MR, Nedeljković J. Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study. in Microporous and Mesoporous Materials. 2019;273:41-49.
doi:10.1016/j.micromeso.2018.06.053 .

Đorđević, Vesna R., Sredojević, Dušan, Dostanić, Jasmina, Lončarević, Davor, Ahrenkiel, Scott Phillip, Švrakić, Nenad M., Brothers, Edward N., Belić, Milivoj R., Nedeljković, Jovan, "Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study" in Microporous and Mesoporous Materials, 273 (2019):41-49,
https://doi.org/10.1016/j.micromeso.2018.06.053 . .

TY  - JOUR
AU  - Sredojević, Dušan
AU  - Moncho, Salvador
AU  - Raju, Rajesh Kumar
AU  - Belić, Milivoj R.
AU  - Brothers, Edward N.
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7901
AB  - We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.
T2  - The Journal of Physical Chemistry C
T1  - Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework
VL  - 122
IS  - 39
SP  - 22424
EP  - 22434
DO  - 10.1021/acs.jpcc.8b05707
ER  - 

@article{
author = "Sredojević, Dušan and Moncho, Salvador and Raju, Rajesh Kumar and Belić, Milivoj R. and Brothers, Edward N.",
year = "2018",
abstract = "We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.",
journal = "The Journal of Physical Chemistry C",
title = "Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework",
volume = "122",
number = "39",
pages = "22424-22434",
doi = "10.1021/acs.jpcc.8b05707"
}

Sredojević, D., Moncho, S., Raju, R. K., Belić, M. R.,& Brothers, E. N.. (2018). Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C, 122(39), 22424-22434.
https://doi.org/10.1021/acs.jpcc.8b05707

Sredojević D, Moncho S, Raju RK, Belić MR, Brothers EN. Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C. 2018;122(39):22424-22434.
doi:10.1021/acs.jpcc.8b05707 .

Sredojević, Dušan, Moncho, Salvador, Raju, Rajesh Kumar, Belić, Milivoj R., Brothers, Edward N., "Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework" in The Journal of Physical Chemistry C, 122, no. 39 (2018):22424-22434,
https://doi.org/10.1021/acs.jpcc.8b05707 . .

TY  - DATA
AU  - Sredojević, Dušan
AU  - Moncho, Salvador
AU  - Raju, Rajesh Kumar
AU  - Belić, Milivoj R.
AU  - Brothers, Edward N.
PY  - 2018
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7902
UR  - https://figshare.com/articles/journal_contribution/Reversible_Olefin_Addition_to_Extended_Lattices_of_a_Nickel_Selenium_Framework/7123238
AB  - We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.
T2  - The Journal of Physical Chemistry C
T1  - Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework
VL  - 122
IS  - 39
SP  - 22424
EP  - 22434
DO  - 10.1021/acs.jpcc.8b05707
ER  - 

@misc{
author = "Sredojević, Dušan and Moncho, Salvador and Raju, Rajesh Kumar and Belić, Milivoj R. and Brothers, Edward N.",
year = "2018",
abstract = "We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.",
journal = "The Journal of Physical Chemistry C",
title = "Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework",
volume = "122",
number = "39",
pages = "22424-22434",
doi = "10.1021/acs.jpcc.8b05707"
}

Sredojević, D., Moncho, S., Raju, R. K., Belić, M. R.,& Brothers, E. N.. (2018). Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C, 122(39), 22424-22434.
https://doi.org/10.1021/acs.jpcc.8b05707

Sredojević D, Moncho S, Raju RK, Belić MR, Brothers EN. Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C. 2018;122(39):22424-22434.
doi:10.1021/acs.jpcc.8b05707 .

Sredojević, Dušan, Moncho, Salvador, Raju, Rajesh Kumar, Belić, Milivoj R., Brothers, Edward N., "Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework" in The Journal of Physical Chemistry C, 122, no. 39 (2018):22424-22434,
https://doi.org/10.1021/acs.jpcc.8b05707 . .

TY  - JOUR
AU  - Kovač, Tijana S.
AU  - Džunuzović, Enis S.
AU  - Džunuzović, Jasna V.
AU  - Milićević, Bojana R.
AU  - Sredojević, Dušan
AU  - Brothers, Edward N.
AU  - Nedeljković, Jovan
PY  - 2018
UR  - http://www.doiserbia.nb.rs/Article.aspx?ID=0352-51391800044K
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/7934
AB  - Surface modification of titanium dioxide nanoparticles (TiO2 NPs) with the biologically active molecule pyridoxine hydrochloride (vitamin B-6) was found to alter the optical properties. Microstructural characterization involving transmission electron microscopy (TEM) and X-ray diffraction (XRD) analysis revealed that the anatase TiO2 NPs had a narrow size distribution with an average diameter of 45 angstrom. The absorption onset of the surface-modified TiO2 samples was red-shifted by about 0.4 eV compared to the unmodified particles. The mode of binding between vitamin B-6 and the surface Ti atoms was investigated by Fourier transform infrared spectroscopy (FTIR). From the Benesi-Hildebrand plot, the stability constant of the surface complex was found to be of the order 10(2) M-1. The experimental findings were supported by detailed quantum chemical calculations based on the density functional theory (DFT). Agreement was found between the experimentally measured absorption spectra of the TiO2 NPs surface-modified with vitamin B-6 and the theoretically calculated electronic excitation spectra of the corresponding model system.
T2  - Journal of the Serbian Chemical Society
T1  - Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study
VL  - 83
IS  - 7-8
SP  - 899
EP  - 909
DO  - 10.2298/JSC180131044K
ER  - 

@article{
author = "Kovač, Tijana S. and Džunuzović, Enis S. and Džunuzović, Jasna V. and Milićević, Bojana R. and Sredojević, Dušan and Brothers, Edward N. and Nedeljković, Jovan",
year = "2018",
abstract = "Surface modification of titanium dioxide nanoparticles (TiO2 NPs) with the biologically active molecule pyridoxine hydrochloride (vitamin B-6) was found to alter the optical properties. Microstructural characterization involving transmission electron microscopy (TEM) and X-ray diffraction (XRD) analysis revealed that the anatase TiO2 NPs had a narrow size distribution with an average diameter of 45 angstrom. The absorption onset of the surface-modified TiO2 samples was red-shifted by about 0.4 eV compared to the unmodified particles. The mode of binding between vitamin B-6 and the surface Ti atoms was investigated by Fourier transform infrared spectroscopy (FTIR). From the Benesi-Hildebrand plot, the stability constant of the surface complex was found to be of the order 10(2) M-1. The experimental findings were supported by detailed quantum chemical calculations based on the density functional theory (DFT). Agreement was found between the experimentally measured absorption spectra of the TiO2 NPs surface-modified with vitamin B-6 and the theoretically calculated electronic excitation spectra of the corresponding model system.",
journal = "Journal of the Serbian Chemical Society",
title = "Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study",
volume = "83",
number = "7-8",
pages = "899-909",
doi = "10.2298/JSC180131044K"
}

Kovač, T. S., Džunuzović, E. S., Džunuzović, J. V., Milićević, B. R., Sredojević, D., Brothers, E. N.,& Nedeljković, J.. (2018). Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study. in Journal of the Serbian Chemical Society, 83(7-8), 899-909.
https://doi.org/10.2298/JSC180131044K

Kovač TS, Džunuzović ES, Džunuzović JV, Milićević BR, Sredojević D, Brothers EN, Nedeljković J. Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study. in Journal of the Serbian Chemical Society. 2018;83(7-8):899-909.
doi:10.2298/JSC180131044K .

Kovač, Tijana S., Džunuzović, Enis S., Džunuzović, Jasna V., Milićević, Bojana R., Sredojević, Dušan, Brothers, Edward N., Nedeljković, Jovan, "Visible light absorption of TiO2 nanoparticles surface-modified with vitamin B6: A comparative experimental and DFT study" in Journal of the Serbian Chemical Society, 83, no. 7-8 (2018):899-909,
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