CO2 adsorption on (001) surfaces of metal monoxides with rock-salt structure

Abstract: The adsorption of CO2 on isostructural metal monoxides of rock-salt structure (CaO–NiO) is investigated by DFT to probe the surface properties. The nature of adsorption varies with M. Adsorption is found particularly large on TiO, VO and CrO which can be easily oxidized; it is then accompanied by an electron transfer leading to the formation of CO2 2− adsorbed on a lattice oxygen atom. [Copyright &y& Elsevier]