Journal
RSC ADVANCES
Volume 4, Issue 43, Pages 22411-22418Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra02485k
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Funding
- National Natural Science Foundation of China [20976115, 21276171, 21276003]
- National Younger Natural Science Foundation of China [21103120]
- Doctoral Fund of Ministry of Education [20091402110013]
- China Postdoctoral Science Foundation [2012M520608]
- State Key Laboratory of Fine Chemicals [KF1205]
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The adsorption and decomposition mechanisms of H2S on different alpha-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 alpha-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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