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Evidence for spontaneous CO<inf>2</inf> activation on cobalt surfaces

Abstract:

Density functional calculations carried out for the interaction of CO2 with the low index faces of Co(fcc) using periodic slab models pbkp_redict that the interaction is structure sensitive and that the molecular structure of CO2 on the Co(1 0 0) and Co(1 1 0) faces is highly distorted and reminiscent of CO2-. This is interpreted as spontaneous activation of the adsorbed molecule. These results are at variance for the interaction of CO2 on most metal surfaces, strongly suggest that Co(1 0 0) and Co(1 1 0) oriented surfaces of the Co(fcc) nanoparticles in supported catalysts are likely to trigger CO2 activation and hence to ease CO2 dissociation; in agreement with recent experimental observations. © 2008 Elsevier B.V. All rights reserved.