Insight into adsorption of various species on Au (1 0 0): A DFT study

摘要

Density functional theory (DFT) together with periodic slab models have been employed to investigate the adsorption of various species (H, O, N, S, C, H_2O, OH, H_2S, HS, H_2) on Au (1 0 0) at 0.25 ML coverage. For each species, the adsorption energies and optimal adsorption sites were obtained. For atoms, it was found that O, S, C and N atoms prefer to adsorb on the hollow site, whereas atomic H swerves to the bridge site. The adsorption energies exhibited the following trend: H＜O＜N＜S＜C. For molecules, it was found that H_2O, H_2S and H_2 are apt to adsorb on the top site, while OH and HS occupy the bridge site. The adsorption energies revealed the following trend: H_2 ＜ H_2O ＜ H_2S ＜ HO ＜ HS.