Adsorption of H2S on AgO(001) surface: A density‐functional theory investigation

The adsorption of the harmful H 2 S molecule on the AgO(001) surface was investigated using the GGA + PBE and GGA + U methods. Firstly, we have calculated the band structure of AgO. The GGA + PBE functional predicts that the AgO system is metallic, while the GGA + U calculation shows that AgO is semimetallic with a small band gap. Secondly, we have studied the interaction between the H 2 S molecule and the (001) surface of AgO with oxygen (O) or silver (Ag) termination. Adsorption energies, structural parameters, projected density of states (PDOS), and difference in electron density distribution have determined. Our calculations show that the favorable adsorption site of H 2 S on AgO(001) surface is dependent of the number of layers of the AgO(001) slab, the exchange correlation functional (GGA + PBE or GGA + U), and the termination used.