Computational chemistry applied to problems in electrochemistry - selected exsamples and perspectives
Конференцијски прилог (Објављена верзија)
,
Society of Physical Chemists of Serbia
Метаподаци
Приказ свих података о документуАпстракт
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, fina...lly resulting in simulation of stationary ORR
currents. Possibilities and strategies of computational approach in rational design
of new electrocatalytic materials are discussed.
Извор:
Physical chemistry 2012 : 11th international conference on fundamental and applied aspects of physical chemistry, 2012, 1, 303-309Издавач:
- Society of Physical Chemists of Serbia
Финансирање / пројекти:
- Литијум-јон батерије и горивне ћелије-истраживање и развој (RS-45014)
- Serbian Academy of Science and Arts through the project ‘‘Electrocatalysis in the contemporary processes of energy conversion’’.
Напомена:
- Physical chemistry 2012 : 11th international conference on fundamental and applied aspects of physical chemistry; Belgrade (Serbia); 24-28 September 2012
Колекције
Институција/група
VinčaTY - 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 .