A density functional theory study on the interaction mechanism between H2S and the α-Fe2O3(0001) surface
作者： Jiajia Song , Xiaoqi Niu , Lixia Ling , Baojun Wang
DOI: 10.1016/J.FUPROC.2013.04.003
关键词:
摘要: Abstract The interaction mechanism of H 2 S and the α -Fe O 3 (0001) surface during desulfurization has been investigated by density functional theory (DFT) method within a periodic slab model. Adsorptions S, SH, on have initially examined. Our results show that SH atomic favorably adsorb top Fe site, lies site. Potential energy profiles constructed for interactions with along two channels producing O. calculations firstly adsorbs in molecular mode, followed dehydrogenation processes forming sulfur species. Further, H-migration lead to formation or Molecular-level demonstrate pathways -forming O-forming are competitive kinetically. Two roles between also discussed.
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