Factors Controlling the Interaction of CO2with Transition Metal Surfaces

Abstract

On the basis of density functional theory calculations, the chemisorption of CO2 on the transition metal surfaces was investigated to find out the key factors controlling its adsorption strength and activation degree. The interaction mechanism of CO2 with the metal surfaces was discussed by analyzing the density of states. The adsorption strength of CO2 is controlled by the d-band center of the metal surfaces and also affected by the charge transfer from the metal surfaces to the chemisorbed CO2. The degree of CO bond activation depends on the transferred charge. Therefore, both d-band center of the metal surfaces and the charge transfer should control the chemisorption of CO2.