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Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/73
Title: Theoretical studies in catalysis and electrocatalysis: From fundamental knowledge to catalyst design
Authors: Pašti, Igor 
Skorodumova, Natalia V.
Mentus, Slavko V. 
Keywords: Catalysis;Catalyst design;Density functional theory;Electrocatalysis
Issue Date: 28-Jun-2015
Journal: Reaction Kinetics, Mechanisms and Catalysis
Abstract: 
Catalytic processes are an indispensable part of a large number of contemporary technologies that stimulate a constant research and development effort in the field. Computational methods represent a valuable tool to investigate crucial steps of catalytic cycles able to reveal the main characteristics of a catalyst and provide a basis for the design of materials with superior catalytic activity. This review is focused on the recent advances in density functional theory studies of the interactions of reactive species and intermediates with solid surfaces. As examples, we discuss the catalysts for the CO oxidation and electrocatalysis of H2 and O2 electrode reactions. We demonstrate how the theoretical modelling can contribute to the understanding of catalytic processes and help to design new catalysts and electrocatalysts.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/73
ISSN: 1878-5190
DOI: 10.1007/s11144-014-0808-x
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University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry