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

Abstract:

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.

• Periodical: Advanced Materials Research (Volume 1142)
• Pages: 300-305
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1142.300
• Online since: January 2017
• Authors: Gui Xia Li, Hou Yu Zhu, Lian Ming Zhao, Wen Yue Guo, Xiao Qing Lu, Hui Fang Ma, Yan Chen Yu
• Keywords: Adsorption, Density Functional Theory, Dissociation, H₂S

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