TY  - JOUR
AU  - Petković Benazzouz, Marija M.
AU  - Rakić, Aleksandra A.
AU  - Trišović, Nemanja P.
AU  - Zarić, Božidarka
AU  - Janjić, Goran V.
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9989
AB  - Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C-H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C-H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C-H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhancement of stacking interactions, as well as in a significant enhancement of interactions involving the π-system (F/πand C-H/πinteractions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms.
T2  - Crystal Growth and Design
T1  - Supramolecular Perspective of Coordination Effects on Fluorine Interactions
VL  - 21
IS  - 11
SP  - 6129
EP  - 6142
DO  - 10.1021/acs.cgd.1c00584
ER  - 

@article{
author = "Petković Benazzouz, Marija M. and Rakić, Aleksandra A. and Trišović, Nemanja P. and Zarić, Božidarka and Janjić, Goran V.",
year = "2021",
abstract = "Coordination effects have been considered through the most common interactions in the crystal structures of fluoro compounds (C-H/F and F/F interactions). The supramolecular profile of these effects is based on quantum-chemical calculations for the assessment of the interaction strength and electrostatic potential maps, which provide a qualitative insight into the examined effect. Coordination of aliphatic fluorides leads to an increase of the negative potential of the F atoms, and, hence, an increase in the hydrogen-bonding acceptor ability (strengthening of C-H/F interactions) and a weakening of the F/F interactions, due to an increase in repulsive interactions between the F atoms. There is no significant change in the potential of the F atoms due to coordination of C6-aromatic fluorides, as in the case of aliphatic ones. This results in slight changes in the strengths of the C-H/F and F/F interactions (coupled with parallel interaction at large offsets, PILO), in a noticeable enhancement of stacking interactions, as well as in a significant enhancement of interactions involving the π-system (F/πand C-H/πinteractions). It has also been shown that a decrease in the charge of the metal ions leads to a decrease in the negative potential of the F atom and also that the nature of the metal ion has a significant influence on the value of the potential of the F atoms.",
journal = "Crystal Growth and Design",
title = "Supramolecular Perspective of Coordination Effects on Fluorine Interactions",
volume = "21",
number = "11",
pages = "6129-6142",
doi = "10.1021/acs.cgd.1c00584"
}

Petković Benazzouz, M. M., Rakić, A. A., Trišović, N. P., Zarić, B.,& Janjić, G. V.. (2021). Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design, 21(11), 6129-6142.
https://doi.org/10.1021/acs.cgd.1c00584

Petković Benazzouz MM, Rakić AA, Trišović NP, Zarić B, Janjić GV. Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design. 2021;21(11):6129-6142.
doi:10.1021/acs.cgd.1c00584 .

Petković Benazzouz, Marija M., Rakić, Aleksandra A., Trišović, Nemanja P., Zarić, Božidarka, Janjić, Goran V., "Supramolecular Perspective of Coordination Effects on Fluorine Interactions" in Crystal Growth and Design, 21, no. 11 (2021):6129-6142,
https://doi.org/10.1021/acs.cgd.1c00584 . .

TY  - DATA
AU  - Petković Benazzouz, Marija M.
AU  - Rakić, Aleksandra A.
AU  - Trišović, Nemanja P.
AU  - Zarić, Božidarka
AU  - Janjić, Goran V.
PY  - 2021
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9996
AB  - Statistical analysis of the geometric parameters used for the description of noncovalent interactions involving the fluorine atom in crystal structures extracted from the CSD, the crystal packing, the model systems extracted from the crystal structure or obtained by reduction of the structures and interactions between different parts of the crystal structures (C−H/F, F/F, C−H/π, and F/π interactions), the total interaction energy, calculation of CCSD(T)/CBS interaction energies, Hartree−Fock energy and dispersion energy calculated at model system extracted from the crystal structure with refcode MINMAZ, and the analysis of the topological parame- ters by quantum theory of atoms in molecules (QTAIM).
T2  - Crystal Growth and Design
T1  - A Supramolecular Perspective of Coordination Effects on Fluorine Interactions
VL  - 21
IS  - 11
SP  - SI 001
DO  - 10.1021/acs.cgd.1c00584
ER  - 

@misc{
author = "Petković Benazzouz, Marija M. and Rakić, Aleksandra A. and Trišović, Nemanja P. and Zarić, Božidarka and Janjić, Goran V.",
year = "2021",
abstract = "Statistical analysis of the geometric parameters used for the description of noncovalent interactions involving the fluorine atom in crystal structures extracted from the CSD, the crystal packing, the model systems extracted from the crystal structure or obtained by reduction of the structures and interactions between different parts of the crystal structures (C−H/F, F/F, C−H/π, and F/π interactions), the total interaction energy, calculation of CCSD(T)/CBS interaction energies, Hartree−Fock energy and dispersion energy calculated at model system extracted from the crystal structure with refcode MINMAZ, and the analysis of the topological parame- ters by quantum theory of atoms in molecules (QTAIM).",
journal = "Crystal Growth and Design",
title = "A Supramolecular Perspective of Coordination Effects on Fluorine Interactions",
volume = "21",
number = "11",
pages = "SI 001",
doi = "10.1021/acs.cgd.1c00584"
}

Petković Benazzouz, M. M., Rakić, A. A., Trišović, N. P., Zarić, B.,& Janjić, G. V.. (2021). A Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design, 21(11), SI 001.
https://doi.org/10.1021/acs.cgd.1c00584

Petković Benazzouz MM, Rakić AA, Trišović NP, Zarić B, Janjić GV. A Supramolecular Perspective of Coordination Effects on Fluorine Interactions. in Crystal Growth and Design. 2021;21(11):SI 001.
doi:10.1021/acs.cgd.1c00584 .

Petković Benazzouz, Marija M., Rakić, Aleksandra A., Trišović, Nemanja P., Zarić, Božidarka, Janjić, Goran V., "A Supramolecular Perspective of Coordination Effects on Fluorine Interactions" in Crystal Growth and Design, 21, no. 11 (2021):SI 001,
https://doi.org/10.1021/acs.cgd.1c00584 . .

TY  - JOUR
AU  - Brković, Snežana M.
AU  - Marčeta Kaninski, Milica
AU  - Laušević, Petar
AU  - Šaponjić, Aleksandra
AU  - Radulović, Aleksandra
AU  - Rakić, Aleksandra A.
AU  - Pašti, Igor A.
AU  - Nikolić, Vladimir M.
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8927
AB  - Durability and cost of Proton Exchange Membrane fuel cells (PEMFCs) are two major factors delaying their commercialization. Cost is associated with the price of the catalysts, while durability is associated with degradation and poisoning of the catalysts, primarily by CO. This motivated us to develop tungsten-carbide-oxide (WxCyOz) as a new non-carbon based catalyst support for Pt–Ru–based anode PEMFC catalyst. The aim was to improve performance and obtain higher CO tolerance compared to commercial catalysts. The performance of obtained PtRu/WxCyOz catalysts was investigated using cyclic voltammetry, linear scan voltammetry and rotating disk electrode voltammetry. Particular attention was given to the analysis of CO poisoning, to better understand how WxCyOz species can contribute to the CO tolerance of PtRu/WxCyOz. Improved oxidation of COads at low potentials (E < 0.5 V vs. RHE) was ascribed to OH provided by the oxide phase at the interfacial region between the support and the PtRu particles. On the other hand, at high potentials (E > 0.5 V vs. RHE) CO removal proceeds dominantly via OH provided from the oxidized metal sites. The obtained catalyst with the best performance (30% PtRu/WxCyOz) was tested as an anode catalyst in PEM fuel cell. When using synthetic reformate as a fuel in PEMFC, there is a significant power drop of 35.3 % for the commercial 30% PtRu/C catalyst, while for the PtRu/WxCyOz anode catalyst this drop is around 16 %.
T2  - International Journal of Hydrogen Energy
T1  - Non-stoichiometric tungsten-carbide-oxide-supported Pt–Ru anode catalysts for PEM fuel cells – From basic electrochemistry to fuel cell performance
VL  - 45
IS  - 27
SP  - 13929
EP  - 13938
DO  - 10.1016/j.ijhydene.2020.03.086
ER  - 

@article{
author = "Brković, Snežana M. and Marčeta Kaninski, Milica and Laušević, Petar and Šaponjić, Aleksandra and Radulović, Aleksandra and Rakić, Aleksandra A. and Pašti, Igor A. and Nikolić, Vladimir M.",
year = "2020",
abstract = "Durability and cost of Proton Exchange Membrane fuel cells (PEMFCs) are two major factors delaying their commercialization. Cost is associated with the price of the catalysts, while durability is associated with degradation and poisoning of the catalysts, primarily by CO. This motivated us to develop tungsten-carbide-oxide (WxCyOz) as a new non-carbon based catalyst support for Pt–Ru–based anode PEMFC catalyst. The aim was to improve performance and obtain higher CO tolerance compared to commercial catalysts. The performance of obtained PtRu/WxCyOz catalysts was investigated using cyclic voltammetry, linear scan voltammetry and rotating disk electrode voltammetry. Particular attention was given to the analysis of CO poisoning, to better understand how WxCyOz species can contribute to the CO tolerance of PtRu/WxCyOz. Improved oxidation of COads at low potentials (E < 0.5 V vs. RHE) was ascribed to OH provided by the oxide phase at the interfacial region between the support and the PtRu particles. On the other hand, at high potentials (E > 0.5 V vs. RHE) CO removal proceeds dominantly via OH provided from the oxidized metal sites. The obtained catalyst with the best performance (30% PtRu/WxCyOz) was tested as an anode catalyst in PEM fuel cell. When using synthetic reformate as a fuel in PEMFC, there is a significant power drop of 35.3 % for the commercial 30% PtRu/C catalyst, while for the PtRu/WxCyOz anode catalyst this drop is around 16 %.",
journal = "International Journal of Hydrogen Energy",
title = "Non-stoichiometric tungsten-carbide-oxide-supported Pt–Ru anode catalysts for PEM fuel cells – From basic electrochemistry to fuel cell performance",
volume = "45",
number = "27",
pages = "13929-13938",
doi = "10.1016/j.ijhydene.2020.03.086"
}

Brković, S. M., Marčeta Kaninski, M., Laušević, P., Šaponjić, A., Radulović, A., Rakić, A. A., Pašti, I. A.,& Nikolić, V. M.. (2020). Non-stoichiometric tungsten-carbide-oxide-supported Pt–Ru anode catalysts for PEM fuel cells – From basic electrochemistry to fuel cell performance. in International Journal of Hydrogen Energy, 45(27), 13929-13938.
https://doi.org/10.1016/j.ijhydene.2020.03.086

Brković SM, Marčeta Kaninski M, Laušević P, Šaponjić A, Radulović A, Rakić AA, Pašti IA, Nikolić VM. Non-stoichiometric tungsten-carbide-oxide-supported Pt–Ru anode catalysts for PEM fuel cells – From basic electrochemistry to fuel cell performance. in International Journal of Hydrogen Energy. 2020;45(27):13929-13938.
doi:10.1016/j.ijhydene.2020.03.086 .

Brković, Snežana M., Marčeta Kaninski, Milica, Laušević, Petar, Šaponjić, Aleksandra, Radulović, Aleksandra, Rakić, Aleksandra A., Pašti, Igor A., Nikolić, Vladimir M., "Non-stoichiometric tungsten-carbide-oxide-supported Pt–Ru anode catalysts for PEM fuel cells – From basic electrochemistry to fuel cell performance" in International Journal of Hydrogen Energy, 45, no. 27 (2020):13929-13938,
https://doi.org/10.1016/j.ijhydene.2020.03.086 . .