Factors controlling the interaction of CO₂ with transition metal surfaces

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 C=O 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.