Belić, Milivoj R.

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247576b5-3479-40fc-9ce0-50fc1c7b6b13
  • Belić, Milivoj R. (9)
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Author's Bibliography

Beam Steering Efficiency in Resonant Reflective Metasurfaces

Isić, Goran; Zografopoulos, Dimitrios C.; Stojanović, Danka; Vasić, Borislav Z.; Belić, Milivoj R.

(2021)

TY  - JOUR
AU  - Isić, Goran
AU  - Zografopoulos, Dimitrios C.
AU  - Stojanović, Danka
AU  - Vasić, Borislav Z.
AU  - Belić, Milivoj R.
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9071
AB  - Beam steering is one of the prevailing functions performed by electromagnetic metasurfaces. Its efficiency depends on a large number of physical parameters associated with resonant elements comprising the metasurface and is thus notoriously difficult to optimize. Here we formulate a theoretical model for evaluating the diffraction efficiency of an array of lossy resonant elements whose spectral response is dominated by the coupling between a leaky eigenmode and a single incoming/outgoing channel. We use it to deduce a formula for the maximum attainable diffraction efficiency and the gradient parameter profile for which it is achieved. The optimization procedure is demonstrated on the example of an electrically tunable liquid-crystal terahertz beam steering metasurface. Finally, the proposed model is benchmarked against rigorous metasurface simulations. © 1995-2012 IEEE.
T2  - IEEE Journal of Selected Topics in Quantum Electronics
T1  - Beam Steering Efficiency in Resonant Reflective Metasurfaces
VL  - 27
IS  - 1
SP  - 9130831
DO  - 10.1109/JSTQE.2020.3006368
ER  - 
@article{
author = "Isić, Goran and Zografopoulos, Dimitrios C. and Stojanović, Danka and Vasić, Borislav Z. and Belić, Milivoj R.",
year = "2021",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/9071",
abstract = "Beam steering is one of the prevailing functions performed by electromagnetic metasurfaces. Its efficiency depends on a large number of physical parameters associated with resonant elements comprising the metasurface and is thus notoriously difficult to optimize. Here we formulate a theoretical model for evaluating the diffraction efficiency of an array of lossy resonant elements whose spectral response is dominated by the coupling between a leaky eigenmode and a single incoming/outgoing channel. We use it to deduce a formula for the maximum attainable diffraction efficiency and the gradient parameter profile for which it is achieved. The optimization procedure is demonstrated on the example of an electrically tunable liquid-crystal terahertz beam steering metasurface. Finally, the proposed model is benchmarked against rigorous metasurface simulations. © 1995-2012 IEEE.",
journal = "IEEE Journal of Selected Topics in Quantum Electronics",
title = "Beam Steering Efficiency in Resonant Reflective Metasurfaces",
volume = "27",
number = "1",
pages = "9130831",
doi = "10.1109/JSTQE.2020.3006368"
}
Isić, G., Zografopoulos, D. C., Stojanović, D., Vasić, B. Z.,& Belić, M. R. (2021). Beam Steering Efficiency in Resonant Reflective Metasurfaces.
IEEE Journal of Selected Topics in Quantum Electronics, 27(1), 9130831.
https://doi.org/10.1109/JSTQE.2020.3006368
Isić G, Zografopoulos DC, Stojanović D, Vasić BZ, Belić MR. Beam Steering Efficiency in Resonant Reflective Metasurfaces. IEEE Journal of Selected Topics in Quantum Electronics. 2021;27(1):9130831
Isić Goran, Zografopoulos Dimitrios C., Stojanović Danka, Vasić Borislav Z., Belić Milivoj R., "Beam Steering Efficiency in Resonant Reflective Metasurfaces" IEEE Journal of Selected Topics in Quantum Electronics, 27, no. 1 (2021):9130831,
https://doi.org/10.1109/JSTQE.2020.3006368 .
1

Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification

Sredojević, Dušan; Raju, Rajesh K; Moncho, Salvador; Belić, Milivoj R.; Brothers, Edward N.

(2020)

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",
url = "https://vinar.vin.bg.ac.rs/handle/123456789/9084",
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.
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. Journal of Molecular Modeling. 2020;26(8):205
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" Journal of Molecular Modeling, 26, no. 8 (2020):205,
https://doi.org/10.1007/s00894-020-04445-x .

Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study

Đorđević, Vesna R.; Sredojević, Dušan; Dostanić, Jasmina; Lončarević, Davor; Ahrenkiel, Scott Phillip; Švrakić, Nenad M.; Brothers, Edward N.; Belić, Milivoj R.; Nedeljković, Jovan

(2019)

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  - http://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",
url = "https://linkinghub.elsevier.com/retrieve/pii/S1387181118303639, http://vinar.vin.bg.ac.rs/handle/123456789/7763",
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.
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. Microporous and Mesoporous Materials. 2019;273:41-49
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" Microporous and Mesoporous Materials, 273 (2019):41-49,
https://doi.org/10.1016/j.micromeso.2018.06.053 .
8
7
7

Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study

Prekajski-Đorđević, Marija D.; Vukoje, Ivana D.; Lazić, Vesna M.; Đorđević, Vesna R.; Sredojević, Dušan; Dostanić, Jasmina; Lončarević, Davor; Ahrenkiel, Scott Phillip; Belić, Milivoj R.; Nedeljković, Jovan

(2019)

TY  - JOUR
AU  - Prekajski-Đorđević, Marija D.
AU  - Vukoje, Ivana D.
AU  - Lazić, Vesna M.
AU  - Đorđević, Vesna R.
AU  - Sredojević, Dušan
AU  - Dostanić, Jasmina
AU  - Lončarević, Davor
AU  - Ahrenkiel, Scott Phillip
AU  - Belić, Milivoj R.
AU  - Nedeljković, Jovan
PY  - 2019
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/8387
AB  - Surface modification of CeO2 nano-powder, synthesized by a self-propagating room temperature method with salicylate-type ligands (salicylic acid and 5-aminosalicylic acid) as well as catecholate-type ligands (catechol, 3,4-dihydroxybenzoic acid, caffeic acid and 2,3-dihydroxy naphthalene), induces the appearance of absorption in the visible spectral region due to the interfacial charge transfer (ICT) complex formation. Thorough characterization involving transmission electron microscopy, XRD analysis, and nitrogen adsorption-desorption isotherms, revealed that loosely agglomerated CeO2 particles of the size ranging from 2 to 4 nm have cubic fluorite structure and specific surface area of 140 m2/g. The attachment of salicylate- and catecholate-type of ligands to the surface of CeO2 powders leads to the formation of colored powders with tunable absorption in the visible spectral region. The density functional theory calculations with properly design model systems were performed to estimate the alignment of energy levels of various inorganic/organic hybrids. A reasonably good agreement between calculated values and experimental data was found. © 2019
T2  - Materials Chemistry and Physics
T1  - Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study
VL  - 236
SP  - 121816
DO  - 10.1016/j.matchemphys.2019.121816
ER  - 
@article{
author = "Prekajski-Đorđević, Marija D. and Vukoje, Ivana D. and Lazić, Vesna M. and Đorđević, Vesna R. and Sredojević, Dušan and Dostanić, Jasmina and Lončarević, Davor and Ahrenkiel, Scott Phillip and Belić, Milivoj R. and Nedeljković, Jovan",
year = "2019",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/8387",
abstract = "Surface modification of CeO2 nano-powder, synthesized by a self-propagating room temperature method with salicylate-type ligands (salicylic acid and 5-aminosalicylic acid) as well as catecholate-type ligands (catechol, 3,4-dihydroxybenzoic acid, caffeic acid and 2,3-dihydroxy naphthalene), induces the appearance of absorption in the visible spectral region due to the interfacial charge transfer (ICT) complex formation. Thorough characterization involving transmission electron microscopy, XRD analysis, and nitrogen adsorption-desorption isotherms, revealed that loosely agglomerated CeO2 particles of the size ranging from 2 to 4 nm have cubic fluorite structure and specific surface area of 140 m2/g. The attachment of salicylate- and catecholate-type of ligands to the surface of CeO2 powders leads to the formation of colored powders with tunable absorption in the visible spectral region. The density functional theory calculations with properly design model systems were performed to estimate the alignment of energy levels of various inorganic/organic hybrids. A reasonably good agreement between calculated values and experimental data was found. © 2019",
journal = "Materials Chemistry and Physics",
title = "Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study",
volume = "236",
pages = "121816",
doi = "10.1016/j.matchemphys.2019.121816"
}
Prekajski-Đorđević, M. D., Vukoje, I. D., Lazić, V. M., Đorđević, V. R., Sredojević, D., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Belić, M. R.,& Nedeljković, J. (2019). Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study.
Materials Chemistry and Physics, 236, 121816.
https://doi.org/10.1016/j.matchemphys.2019.121816
Prekajski-Đorđević MD, Vukoje ID, Lazić VM, Đorđević VR, Sredojević D, Dostanić J, Lončarević D, Ahrenkiel SP, Belić MR, Nedeljković J. Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study. Materials Chemistry and Physics. 2019;236:121816
Prekajski-Đorđević Marija D., Vukoje Ivana D., Lazić Vesna M., Đorđević Vesna R., Sredojević Dušan, Dostanić Jasmina, Lončarević Davor, Ahrenkiel Scott Phillip, Belić Milivoj R., Nedeljković Jovan, "Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study" Materials Chemistry and Physics, 236 (2019):121816,
https://doi.org/10.1016/j.matchemphys.2019.121816 .
3
1
3

Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework

Sredojević, Dušan; Moncho, Salvador; Raju, Rajesh Kumar; Belić, Milivoj R.; Brothers, Edward N.

(2018)

TY  - BOOK
AU  - Sredojević, Dušan
AU  - Moncho, Salvador
AU  - Raju, Rajesh Kumar
AU  - Belić, Milivoj R.
AU  - Brothers, Edward N.
PY  - 2018
UR  - http://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  - 
@book{
author = "Sredojević, Dušan and Moncho, Salvador and Raju, Rajesh Kumar and Belić, Milivoj R. and Brothers, Edward N.",
year = "2018",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/7902, https://figshare.com/articles/journal_contribution/Reversible_Olefin_Addition_to_Extended_Lattices_of_a_Nickel_Selenium_Framework/7123238",
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.
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. The Journal of Physical Chemistry C. 2018;122(39):22424-22434
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" The Journal of Physical Chemistry C, 122, no. 39 (2018):22424-22434,
https://doi.org/10.1021/acs.jpcc.8b05707 .
1
1
1

Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework

Sredojević, Dušan; Moncho, Salvador; Raju, Rajesh Kumar; Belić, Milivoj R.; Brothers, Edward N.

(2018)

TY  - JOUR
AU  - Sredojević, Dušan
AU  - Moncho, Salvador
AU  - Raju, Rajesh Kumar
AU  - Belić, Milivoj R.
AU  - Brothers, Edward N.
PY  - 2018
UR  - http://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",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/7901",
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.
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. The Journal of Physical Chemistry C. 2018;122(39):22424-22434
Sredojević Dušan, Moncho Salvador, Raju Rajesh Kumar, Belić Milivoj R., Brothers Edward N., "Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework" The Journal of Physical Chemistry C, 122, no. 39 (2018):22424-22434,
https://doi.org/10.1021/acs.jpcc.8b05707 .
1
1
1

Hybrid visible-light responsive Al2O3 particles

Đorđević, Vesna R.; Dostanic, Jasmina; Lončarević, Davor; Ahrenkiel, Scott Phillip; Sredojević, Dušan; Švrakić, Nenad M.; Belić, Milivoj R.; Nedeljković, Jovan

(2017)

TY  - JOUR
AU  - Đorđević, Vesna R.
AU  - Dostanic, Jasmina
AU  - Lončarević, Davor
AU  - Ahrenkiel, Scott Phillip
AU  - Sredojević, Dušan
AU  - Švrakić, Nenad M.
AU  - Belić, Milivoj R.
AU  - Nedeljković, Jovan
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1723
AB  - Detailed study of Al2O3, an insulator with the band gap of about 8.7 eV, and its different organic/inorganic charge transfer complexes with visible-light photo activity is presented. In particular, prepared Al2O3 particles of the size 0.1-0.3 mu m are coated with several organic complexes - the specific details for catecholate- and salicylate-type of ligands are described below - and the light absorption properties and photocatalytic activity of such hybrids are scrutinized and compared with those of other organic/inorganic hybrid materials previously studied. In addition, the obtained experimental results are supported with quantum chemical calculations based on density functional theory. (C) 2017 Elsevier B.V. All rights reserved.
T2  - Chemical Physics Letters
T1  - Hybrid visible-light responsive Al2O3 particles
VL  - 685
SP  - 416
EP  - 421
DO  - 10.1016/j.cplett.2017.08.012
ER  - 
@article{
author = "Đorđević, Vesna R. and Dostanic, Jasmina and Lončarević, Davor and Ahrenkiel, Scott Phillip and Sredojević, Dušan and Švrakić, Nenad M. and Belić, Milivoj R. and Nedeljković, Jovan",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1723",
abstract = "Detailed study of Al2O3, an insulator with the band gap of about 8.7 eV, and its different organic/inorganic charge transfer complexes with visible-light photo activity is presented. In particular, prepared Al2O3 particles of the size 0.1-0.3 mu m are coated with several organic complexes - the specific details for catecholate- and salicylate-type of ligands are described below - and the light absorption properties and photocatalytic activity of such hybrids are scrutinized and compared with those of other organic/inorganic hybrid materials previously studied. In addition, the obtained experimental results are supported with quantum chemical calculations based on density functional theory. (C) 2017 Elsevier B.V. All rights reserved.",
journal = "Chemical Physics Letters",
title = "Hybrid visible-light responsive Al2O3 particles",
volume = "685",
pages = "416-421",
doi = "10.1016/j.cplett.2017.08.012"
}
Đorđević, V. R., Dostanic, J., Lončarević, D., Ahrenkiel, S. P., Sredojević, D., Švrakić, N. M., Belić, M. R.,& Nedeljković, J. (2017). Hybrid visible-light responsive Al2O3 particles.
Chemical Physics Letters, 685, 416-421.
https://doi.org/10.1016/j.cplett.2017.08.012
Đorđević VR, Dostanic J, Lončarević D, Ahrenkiel SP, Sredojević D, Švrakić NM, Belić MR, Nedeljković J. Hybrid visible-light responsive Al2O3 particles. Chemical Physics Letters. 2017;685:416-421
Đorđević Vesna R., Dostanic Jasmina, Lončarević Davor, Ahrenkiel Scott Phillip, Sredojević Dušan, Švrakić Nenad M., Belić Milivoj R., Nedeljković Jovan, "Hybrid visible-light responsive Al2O3 particles" Chemical Physics Letters, 685 (2017):416-421,
https://doi.org/10.1016/j.cplett.2017.08.012 .
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Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations

Šljivančanin, Željko; Belić, Milivoj R.

(2017)

TY  - JOUR
AU  - Šljivančanin, Željko
AU  - Belić, Milivoj R.
PY  - 2017
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/1842
AB  - Preparation of single-atom-thick layers of ordinary metals has been a challenging task since their closely packed atoms lack layered structure with highly anisotropic bonding. Using computational modeling based on density functional theory we showed that graphene/MoS2 heterostructures can be used as suitable templates to grow stable two-dimensional (2D) clusters, as well as extended monoatomic layers of metals with nonlayered structure in the bulk. Considering gold and lithium as two metals with markedly different properties, we found that Li intercalants strengthen coupling between graphene (G) and MoS2, mainly due to electrostatic attraction of 2D materials with positively charged Li atoms. However, intercalation with large Au atoms gives rise to a significant increase in the distance between G and MoS2 and thus, weakens their interaction. In addition to strong preference for 2D growth, we demonstrated that Au intercalants weakly interact with both G and MoS2, and hence G/MoS2 vertical heterostructures could be a promising framework to prepare gold 2D structures with electronic properties closely resembling those of the hypothetical free-standing hexagonal gold monolayer.
T2  - Physical Review Materials
T1  - Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations
VL  - 1
IS  - 4
DO  - 10.1103/PhysRevMaterials.1.044003
ER  - 
@article{
author = "Šljivančanin, Željko and Belić, Milivoj R.",
year = "2017",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/1842",
abstract = "Preparation of single-atom-thick layers of ordinary metals has been a challenging task since their closely packed atoms lack layered structure with highly anisotropic bonding. Using computational modeling based on density functional theory we showed that graphene/MoS2 heterostructures can be used as suitable templates to grow stable two-dimensional (2D) clusters, as well as extended monoatomic layers of metals with nonlayered structure in the bulk. Considering gold and lithium as two metals with markedly different properties, we found that Li intercalants strengthen coupling between graphene (G) and MoS2, mainly due to electrostatic attraction of 2D materials with positively charged Li atoms. However, intercalation with large Au atoms gives rise to a significant increase in the distance between G and MoS2 and thus, weakens their interaction. In addition to strong preference for 2D growth, we demonstrated that Au intercalants weakly interact with both G and MoS2, and hence G/MoS2 vertical heterostructures could be a promising framework to prepare gold 2D structures with electronic properties closely resembling those of the hypothetical free-standing hexagonal gold monolayer.",
journal = "Physical Review Materials",
title = "Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations",
volume = "1",
number = "4",
doi = "10.1103/PhysRevMaterials.1.044003"
}
Šljivančanin, Ž.,& Belić, M. R. (2017). Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations.
Physical Review Materials, 1(4).
https://doi.org/10.1103/PhysRevMaterials.1.044003
Šljivančanin Ž, Belić MR. Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations. Physical Review Materials. 2017;1(4)
Šljivančanin Željko, Belić Milivoj R., "Graphene/MoS2 heterostructures as templates for growing two-dimensional metals: Predictions from ab initio calculations" Physical Review Materials, 1, no. 4 (2017),
https://doi.org/10.1103/PhysRevMaterials.1.044003 .
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11

Planar versus three-dimensional growth of metal nanostructures at graphene

Stavric, Srdjan; Belić, Milivoj R.; Šljivančanin, Željko

(2016)

TY  - JOUR
AU  - Stavric, Srdjan
AU  - Belić, Milivoj R.
AU  - Šljivančanin, Željko
PY  - 2016
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/843
AB  - Employing density functional theory we studied microscopic mechanisms governing initial stages of growth of three selected metals (Li, Ti and Ca) on graphene. Tendency towards planar or three-dimensional (3D) growth is rationalized based on atomic-scale description of the interaction between metal adatoms, as well as adsorption geometries of their trimers and tetramers. Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface, in a sharp contrast with atoms of transition metal Ti which gather into densely-packed 3D clusters due to a strong short-ranged metal-metal attraction. Modest attractive interaction between Ca adsorbates enable formation of monoatomic films with the local coverage of 1/6 monolayer. Since Ca adsorbates induce nearly three-fold increase in adhesion energy between graphene layers, Ca intercalated carbon sheet falls into category of functionalized materials with promising properties for engineering high quality contacts in vertical heterostructures of two-dimensional materials. (C) 2015 Elsevier Ltd. All rights reserved.
T2  - Carbon
T1  - Planar versus three-dimensional growth of metal nanostructures at graphene
VL  - 96
SP  - 216
EP  - 222
DO  - 10.1016/j.carbon.2015.09.062
ER  - 
@article{
author = "Stavric, Srdjan and Belić, Milivoj R. and Šljivančanin, Željko",
year = "2016",
url = "http://vinar.vin.bg.ac.rs/handle/123456789/843",
abstract = "Employing density functional theory we studied microscopic mechanisms governing initial stages of growth of three selected metals (Li, Ti and Ca) on graphene. Tendency towards planar or three-dimensional (3D) growth is rationalized based on atomic-scale description of the interaction between metal adatoms, as well as adsorption geometries of their trimers and tetramers. Li atoms, featuring a long-ranged electrostatic repulsion, are individually dispersed across the surface, in a sharp contrast with atoms of transition metal Ti which gather into densely-packed 3D clusters due to a strong short-ranged metal-metal attraction. Modest attractive interaction between Ca adsorbates enable formation of monoatomic films with the local coverage of 1/6 monolayer. Since Ca adsorbates induce nearly three-fold increase in adhesion energy between graphene layers, Ca intercalated carbon sheet falls into category of functionalized materials with promising properties for engineering high quality contacts in vertical heterostructures of two-dimensional materials. (C) 2015 Elsevier Ltd. All rights reserved.",
journal = "Carbon",
title = "Planar versus three-dimensional growth of metal nanostructures at graphene",
volume = "96",
pages = "216-222",
doi = "10.1016/j.carbon.2015.09.062"
}
Stavric, S., Belić, M. R.,& Šljivančanin, Ž. (2016). Planar versus three-dimensional growth of metal nanostructures at graphene.
Carbon, 96, 216-222.
https://doi.org/10.1016/j.carbon.2015.09.062
Stavric S, Belić MR, Šljivančanin Ž. Planar versus three-dimensional growth of metal nanostructures at graphene. Carbon. 2016;96:216-222
Stavric Srdjan, Belić Milivoj R., Šljivančanin Željko, "Planar versus three-dimensional growth of metal nanostructures at graphene" Carbon, 96 (2016):216-222,
https://doi.org/10.1016/j.carbon.2015.09.062 .
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