The adsorption and dissociation of H2S on the oxygen-deficient ZnO surface: A density functional theory study

The adsorption and dissociation of H2S on the oxygen-deficient ZnO ( 1 0 1 ¯ 0 ) surface have been investigated by using the density functional theory (DFT) method with PW91 functional and DNP basis set. H2S is dissociatively adsorbed on the oxygen-deficient ZnO ( 1 0 1 ¯ 0 ) surface without an energy barrier, which is the first dehydrogenation step. The second dehydrogenation step takes place via H transferring from S in SH to the surface O atom forming OH group by overcoming an energy barrier of 22.69 kJ·mol−1. Our results show that the adsorption of the dissociated S atom is more stable on the oxygen-deficient surface than on the perfect surface.