DFT study on the effects of defect and metal-doping on the decomposition of H2S on the α-Fe2O3(0001) surface-Reference-Cited by-同舟云学术

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

Published:2014 Issue:43 Volume:4 Page:22411-22418
ISSN:2046-2069
Container-title:RSC Adv.
language:en
Short-container-title:RSC Adv.

Author:

Ling Lixia¹²³,Song Jiajia⁴⁵³,Zhao Senpeng¹²³,Zhang Riguang⁴⁵³,Wang Baojun⁴⁵³⁶⁷

Affiliation:

1. Research Institute of Special Chemicals

2. Taiyuan University of Technology

3. Taiyuan 030024, People's Republic of China

4. Key Laboratory of Coal Science and Technology (Taiyuan University of Technology)

5. Ministry of Education and Shanxi Province

6. State Key Laboratory of Fine Chemicals

7. Dalian University of Technology

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.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2014/RA/C4RA02485K

Reference68 articles.

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