On the basis of density functional theory calculations, the chemisorption of CO 2 on the transition metal surfaces was investigated to find out the key factors controlling its adsorption strength and activation degree. The interaction mechanism of CO 2 with the metal surfaces was discussed by analyzing the density of states. The adsorption strength of CO 2 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 CO 2 . The degree of CdO 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 CO 2 .

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