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DFT study of the adsorption properties of single Pt, Pd, Ag, In and Sn on the γ-Al2O3 (1 1 0) surface

Update time:2016-06-04

 

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 γ-Al2O3 (1 1 0) 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 γ-Al2O3 (1 1 0) surface. It is found that the most favorable site on the Al-terminated γ-Al2O3(1 1 0) surface is O-top position. 

Chemical Physics Letters

Volume 657, 16 July 2016, Pages 11–17

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