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Recent Developments in the Modelling of Heterogeneous Catalysts for CO 2 Conversion to Chemicals
Author(s) -
Podrojková Natalia,
Sans Victor,
Oriňak Andrej,
Oriňaková Renata
Publication year - 2020
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201901879
Subject(s) - catalysis , density functional theory , adsorption , transition metal , dissociation (chemistry) , heterogeneous catalysis , reaction mechanism , transition state , chemistry , computational chemistry , materials science , nanotechnology , chemical engineering , organic chemistry , engineering
Density functional theory (DFT) of the CO 2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO 2 , understanding the elementary steps involved in the mechanism of the CO 2 hydrogenation reaction. Nowadays, DFT computational studies for the catalytic hydrogenation of CO 2 are becoming very popular. Therefore, this article is focused on a comprehensive review of the DFT studies in thermocatalytic hydrogenation of CO 2 at the gas‐surface interface and discusses three aspects: 1) processes taking place on the surfaces and facets of transition metal heterogeneous catalysts, 2) adsorption of CO 2 on surfaces of different transition metals; 3) current understanding of reaction mechanisms taking place on the catalytic surface for the production of different compounds. A detailed schematic overview of the possible CO 2 hydrogenation mechanisms and DFT simulations presented here will enhance the current understanding of the CO 2 catalytic hydrogenation.