Finite-Size Effects in O and CO Adsorption for the Late Transition Metals
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Gold is known to become significantly more catalytically active as its particle size is reduced, and other catalysts are also known to exhibit finite-size effects. To understand the trends related to finite-size effects, we have used density functional theory to study adsorption of representative adsorbates, CO and O, on the late transition metals Co, Ni, Cu, Ir, Pd, Ag, Rh, Pt and Au. We studied adsorption energies and geometries on 13-atom clusters and compared them to the fcc(111) and fcc(211) crystal facets. In all cases, adsorbates were found to bind significantly more strongly to the 13-atom clusters than to the extended surfaces. The binding strength of both adsorbates were found to correlate very strongly with the average coordination number of the metal atoms to which the adsorbate binds, indicating that the finite-size effects in bonding are not specific to gold.
KeywordsAdsorption Cluster Periodic Finite size
The authors thank Venkat Viswanathan for valuable technical discussions, and acknowledge support from the US Department of Energy, Office of Basic Energy Sciences. This project was carried out as part of the course CHEMENG 444, Quantum Simulations of Molecules and Materials, in the Department of Chemical Engineering at Stanford University.
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