Abstract
The interaction of a Cu atom with two model γ-alumina surfaces was examined using configuration interaction theory. These two surfaces are centered on Td and Oh coordinated Al atoms near the surface, with both surfaces fully hydroxylated. Copper was found to bind to non-hydrogenated oxygen atoms in the surface by 25kcal/mol, with the possibility that an under coordinated aluminum site may bind copper much more strongly. Vacancies formed by the removal of hydrogen atoms, or by removal of OH groups, were found to bind Cu by values ranging from 40 to 98kcal/mol. The interaction of a planar Cu7 particle with an exposed Td coordinated Al atom at an OH vacancy site was found to lead to decomposition of the particle and partial absorption of the Cu into the alumina surface.
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