Abstract
First-principles electronic structures calculations of the adsorption properties of Cu and Ni on the ceria(111) surface are presented. The adatoms (Cu, Ni) are adsorbed strongly at the hollow site on the CeO2(111) support. Metal induced gap states (MIGS) appear in the O2p-Ce4f gaps and the Cu and Ni adatoms are oxidized to Cu+ and Ni+ mainly by their next nearest neighbor Ce ion, which experiences a conversion of Ce4+→Ce3+. The bonding mechanisms for the Cu-ceria(111) and Ni-ceria(111) systems are proposed.
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