【摘 要】
：
The adsorption and decomposition mechanisms of H2S on different a-Fe2O3(0001)surfaces,including Fevacancy,O-vacancy,sulfurized and Cu-,Zn-and Co-doped surfa
【机 构】
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ResearchInstituteofSpecialChemicals,TaiyuanUniversityofTechnology,Taiyuan030024,Shanxi,People'sRepu
【出 处】
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第八届国际分子模拟与信息技术应用学术会议
论文部分内容阅读
The adsorption and decomposition mechanisms of H2S on different a-Fe2O3(0001)surfaces,including Fevacancy,O-vacancy,sulfurized and Cu-,Zn-and Co-doped surfaces,have been studied systematically using periodic density functional calculations.The results show that the Fe-vacancy surface exhibits an excellent catalytic activity towards the decomposition of H2S,which is favorable for the desulfurization.Both O-vacancy and sulfurized surfaces have negative effects on the desulfurization.The doping of Cu,Zn and Co on the a-Fe2O3(0001)surface is beneficial to enhance the desulfurization performance of the hematite sorbent,of which Zn addition is a comparatively good candidate taking desulfurization efficiency and economic factors into account.
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