Adsorption of copper on a gamma-alumina support

摘要

The interaction of a Cu atom with two model gamma-alumina surfaces was examined using configuration interaction theory. These two surfaces are centered on T-d and O-h 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 25 kcal/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 98 kcal/mol. The interaction of a planar Cu-7 particle with an exposed T-d 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. (C) 2016 Elsevier B.V. All rights reserved.