Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals

Abstract 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.