Insight into adsorption of various species on Au (100): A DFT study

Density functional theory (DFT) together with periodic slab models have been employed to investigate the adsorption of various species (H, O, N, S, C, H₂O, OH, H₂S, HS, H₂) on Au (100) 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 H₂O, H₂S and H₂ are apt to adsorb on the top site, while OH and HS occupy the bridge site. The adsorption energies revealed the following trend: H₂ < H₂O < H₂S < HO < HS.