Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys

The interaction of hydrogen with substitutional surface alloys of Au and Ni was investigated using periodic, self-consistent DFT-GGA (PW91) calculations. Surface adsorption of H at the best binding sites was weaker than on Ni(111), but subsurface absorption was stronger, suggesting that a different distribution of surface and subsurface hydrogen is expected in the Au/Ni alloys as compared to pure Ni.123