Theoretical studies in catalysis and electrocatalysis: from fundamental knowledge to catalyst design

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 H-2 and O-2 electrode reactions. We demonstrate how the theoretical modelling can contribute to the understanding of catalytic processes and help to design new catalysts and electrocatalysts.