The adsorption and dissociation of H2S on the oxygen-deficient ZnO(10(1)over-bar0) surface: A density functional theory study

The adsorption and dissociation of H2S on the oxygen-deficient ZnO(10 (1) over bar0) 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(10 (1) over bar0) 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. (C) 2012 Elsevier B.V. All rights reserved.