Theoretic Insight into the Desulfurization Mechanism: Removal of H2S by Ceria (110)
作者： Senpeng Zhao , Lixia Ling , Baojun Wang , Riguang Zhang , Debao Li
DOI: 10.1021/JP511289K
关键词: Molecule 、 Coal gas 、 Vacancy defect 、 Stoichiometry 、 Sulfur content 、 Materials science 、 Chemical engineering 、 Flue-gas desulfurization 、 Kinetics
摘要: The periodic DFT+U calculation has been carried out to elucidate the desulfurization mechanism of H2S with ceria (110) surface. calculations show that molecule dissociatively adsorbs on stoichiometric and reduced surfaces, respectively. process surface mainly contains two steps. First all, interacts surface, SO2-forming path is most favorable reaction route based kinetics analysis. Meanwhile, O vacancies are created, formed. In this process, S in transferred another sulfur-containing compound, SO2, which could not reduce sulfur content coal gas. Second, captured by filling into vacancy forming CeOS species Therefore, it can be inferred key gas more created.
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