Chemical Physics Letters, Vol.657, 11-17, 2016
DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the gamma-Al2O3 (110) surface
GGA/PW91 exchange-correlation functional within periodic density functional theory (DFT) has been used to investigate the adsorption properties of different metal atoms (Pt, Pd, Ag, Sn and In) on the O-terminated and Al-terminated gamma-Al2O3 (110) surface. The predicted adsorption energies follow the order Sn > In > Ag > Pd > Pt. It is found that O-bridge position is the most favorable site for single Pt, Pd, Ag, Sn and In adsorption on the O-terminated gamma-Al2O3 (110) surface. It is found that the most favorable site on the Al- terminated gamma-Al2O3 (110) surface is O-top position. (C) 2016 Elsevier B.V. All rights reserved.