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Issue 43, 2014
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DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface

Lixia Ling,a  Jiajia Song,b  Senpeng Zhao,a  Riguang Zhangb  and  Baojun Wang*bc 
Author affiliations

* Corresponding authors

a Research Institute of Special Chemicals, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China
E-mail: linglixia@tyut.edu.cn

b Key Laboratory of Coal Science and Technology (Taiyuan University of Technology), Ministry of Education and Shanxi Province, Taiyuan 030024, People's Republic of China
E-mail: wangbaojun@tyut.edu.cn

c State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, People's Republic of China

Abstract

The adsorption and decomposition mechanisms of H2S on different α-Fe2O3(0001) surfaces, including Fe-vacancy, 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 α-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.

Graphical abstract: DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface

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Publication details

The article was received on 21 Mar 2014, accepted on 09 May 2014 and first published on 09 May 2014


Article type: Paper
DOI: 10.1039/C4RA02485K
Author version available: Download Author version (PDF)
Citation: RSC Adv., 2014,4, 22411-22418
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    DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface

    L. Ling, J. Song, S. Zhao, R. Zhang and B. Wang, RSC Adv., 2014, 4, 22411
    DOI: 10.1039/C4RA02485K

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