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Mechanistic Insight into H2S Adsorption and Dissociation on MoP(010): A Density Functional Investigation

H2S adsorption and dissociation on MoP(010) were investigated using density functional theory (DFT) together with periodic slab models. Several different possibilities for H2S, SH, S and H adsorption were considered. Our results show that the H2S, 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 H2S dissociation on MoP(010) surface was given out. The dissociation energy barriers of the S–H bond scission exhibit that H2S prefers to dissociate on MoP(010) surface. When compared with MoP(001) surface, the obvious differences in H2S decomposition arise demonstrate that the MoP-based catalysts are structure-sensitive.