Mechanistic Insight into H sub(2) S Adsorption and Dissociation on MoP(010): A Density Functional Investigation

H sub(2) S adsorption and dissociation on MoP(010) were investigated using density functional theory (DFT) together with periodic slab models. Several different possibilities for H sub(2) S, SH, S and H adsorption were considered. Our results show that the H sub(2) S, SH and H prefer to adsorb at bridge site, while S adsorbs preferentially at hcp and bridge sites. Additionally, the optimum co-adsorption configurations for SH/H and S/H were determined. The results indicate that the co-adsorbed species repel each other slightly on MoP(010) surface. Finally, the potential energy profile of H sub(2) S dissociation on MoP(010) surface was given out. The dissociation energy barriers of the S-H bond scission exhibit that H sub(2) S prefers to dissociate on MoP(010) surface. When compared with MoP(001) surface, the obvious differences in H sub(2) S decomposition arise demonstrate that the MoP-based catalysts are structure-sensitive.