Authors: Feng, G; Ganduglia-Pirovano, MV; Huo, CF; Sauer, J

J. Phys. Chem. C. vol: 122. page: 1932-7447.
Date: AUG 16. 2018.
Doi: 10.1021/acs.jpcc.8b03764.

Density functional theory is used to examine the binding of Cu-n (n = 1-5) clusters onto gamma-Al2O3 (110) surfaces. Weak binding of Cu clusters onto a clean surface leads to three-dimensional growth. On a hydroxylated surface, hydroxyl H atoms spillover to the deposited Cu clusters, yielding oxidized Cu clusters that bind more strongly to the surface. For a single Cu atom and the Cu dimer, the energy barriers for H-spillover are 0.81 and 0.64 eV, respectively. Release of H-2 from the hydroxylated surface is endothermic for dimers and tetramers, exothermic for single Cu atoms and trimers, and thermoneutral for pentamers. The barrier for this reaction, calculated for a single Cu atom, is 0.80 eV..