期刊
SURFACE SCIENCE
卷 632, 期 -, 页码 195-200出版社
ELSEVIER
DOI: 10.1016/j.susc.2014.07.020
关键词
DFT; Pd (100) surface; H2S; Adsorption; Decomposition
资金
- National Natural Science Foundation of China [21376186]
- Ministry of Education (Doctoral Special Research Foundation), China [20110201110032]
- Fundamental Research Funds for the Central Universities (New Teacher Research Support Plan in Xi'an Jiaotong University) [08141002]
- Fundamental Research Funds for the Central Universities (International Cooperation Project in Xi'an Jiaotong University) [2011jdhz37]
- Natural Science Basic Research Plan in Shaanxi Province of China [2012JM2010]
- Ministry of Human Resources and Social Security of China [19900001]
Density functional theory (DFT) together with periodic slab models was employed to investigate the adsorption and decomposition of H2S on the Pd (1 0 0) surface. Different kinds of possible modes of H2S and HS species adsorbed on the surface were identified. It was found that H2S prefers to adsorb on the top sites, while HS, S and H adsorb preferentially on the hollow sites. Additionally, the optimum co-adsorption configurations for HS/H and H/S were determined. It was revealed that the co-adsorbed species repel each other slightly on the Pd (1 0 0) surface. Finally, the potential energy profile of H2S dissociation on the Pd (1 0 0) surface was constructed. The energy barriers of the first and second H-S bond scission are similarly low, implying that the dissociation of H2S on the Pd (1 0 0) surface is facile both kinetically and thermodynamically. The distinct differences over Pd (1 1 1) and Pd (1 0 0) surface suggests that the decomposition of H2S over Pd-based catalyst is a structure-sensitive reaction. (C) 2014 Elsevier B.V. All rights reserved.
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