Adsorption and decomposition of H2S on the Ni(1 1 1) and Ni(2 1 1) surfaces: A first-principles density functional study
作者： Minhua Zhang , Zhenzhen Fu , Yingzhe Yu
DOI: 10.1016/J.APSUSC.2018.12.133
关键词: Dissociation (chemistry) 、 Physical chemistry 、 Metal 、 Sulfur 、 Adsorption 、 Nickel 、 Mulliken population analysis 、 Catalysis 、 Density functional theory 、 Materials science 、 Surfaces, Coatings and Films
摘要: Abstract The adsorption and dissociation of H2S on Ni(1 1 1) Ni(2 1 1) were both studied using first-principles density functional calculations (DFT-GGA) periodic supercells. In this study, the configurations structural parameters H2S, HS, S H have been given Ni(2 1 1). And co-adsorption behaviors HS + H S + H also investigated. orders energy for these substances are as follows: H, S. addition, it is found that Ni metal surface would occur easily through study mechanism H2S. It worth noting difference in variation first fracture (H2S → H + HS) small Ni(2 1 1)(−1.04 eV −1.12 eV). However, barrier second S(HS → H + S) greater than Ni(1 1 1), which was explained structure, mulliken charge PDOS. These results provide more information further understanding sulfur poisoning catalyst.
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