TY  - CONF
AU  - Pašti, Igor A.
AU  - Vasić, Dragana D.
AU  - Gavrilov, N.M.
AU  - Mentus, Slavko V.
PY  - 2012
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9276
AB  - Computational approach in electrochemistry, being complementary to the
experimental one, provides important information regarding the electrode
processes on atomic level. In this contribution, applicability of computational
approach to the problems related to electrocatalysis at different levels of
complexity is demonstrated Starting with simple problem of modification of
Pd(111) surface with other metal atoms, the data regarding electronic structure and
periodic trends upon surface functionalization with p-elements have been offered.
Next, Cl adsorption on Pd3M alloys (M = Fe, Co, Ni, Pd, Rh) and Pd monolayers
over (111) surfaces of coinage metals has been analyzed. Besides strong correlation
of adsorptive properties and electronic structure, structural changes invoked by Cl
adsorption are predicted. Brief overview of mechanistic analysis of ORR on Pt(hkl)
surfaces is provided, allowing identification of rate determining steps on different
surfaces and reaction paths, finally resulting in simulation of stationary ORR
currents. Possibilities and strategies of computational approach in rational design
of new electrocatalytic materials are discussed.
PB  - Society of Physical Chemists of Serbia
C3  - Physical chemistry 2012 : 11th international conference on fundamental and applied aspects of physical chemistry
T1  - Computational chemistry applied to problems in electrochemistry - selected exsamples and perspectives
VL  - 1
SP  - 303
EP  - 309
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9276
ER  - 

@conference{
author = "Pašti, Igor A. and Vasić, Dragana D. and Gavrilov, N.M. and Mentus, Slavko V.",
year = "2012",
abstract = "Computational approach in electrochemistry, being complementary to the
experimental one, provides important information regarding the electrode
processes on atomic level. In this contribution, applicability of computational
approach to the problems related to electrocatalysis at different levels of
complexity is demonstrated Starting with simple problem of modification of
Pd(111) surface with other metal atoms, the data regarding electronic structure and
periodic trends upon surface functionalization with p-elements have been offered.
Next, Cl adsorption on Pd3M alloys (M = Fe, Co, Ni, Pd, Rh) and Pd monolayers
over (111) surfaces of coinage metals has been analyzed. Besides strong correlation
of adsorptive properties and electronic structure, structural changes invoked by Cl
adsorption are predicted. Brief overview of mechanistic analysis of ORR on Pt(hkl)
surfaces is provided, allowing identification of rate determining steps on different
surfaces and reaction paths, finally resulting in simulation of stationary ORR
currents. Possibilities and strategies of computational approach in rational design
of new electrocatalytic materials are discussed.",
publisher = "Society of Physical Chemists of Serbia",
journal = "Physical chemistry 2012 : 11th international conference on fundamental and applied aspects of physical chemistry",
title = "Computational chemistry applied to problems in electrochemistry - selected exsamples and perspectives",
volume = "1",
pages = "303-309",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9276"
}

Pašti, I. A., Vasić, D. D., Gavrilov, N.M.,& Mentus, S. V.. (2012). Computational chemistry applied to problems in electrochemistry - selected exsamples and perspectives. in Physical chemistry 2012 : 11th international conference on fundamental and applied aspects of physical chemistry
Society of Physical Chemists of Serbia., 1, 303-309.
https://hdl.handle.net/21.15107/rcub_vinar_9276

Pašti IA, Vasić DD, Gavrilov N, Mentus SV. Computational chemistry applied to problems in electrochemistry - selected exsamples and perspectives. in Physical chemistry 2012 : 11th international conference on fundamental and applied aspects of physical chemistry. 2012;1:303-309.
https://hdl.handle.net/21.15107/rcub_vinar_9276 .

Pašti, Igor A., Vasić, Dragana D., Gavrilov, N.M., Mentus, Slavko V., "Computational chemistry applied to problems in electrochemistry - selected exsamples and perspectives" in Physical chemistry 2012 : 11th international conference on fundamental and applied aspects of physical chemistry, 1 (2012):303-309,
https://hdl.handle.net/21.15107/rcub_vinar_9276 .