Citation: MENG Yu, LIU Xiao-yan, CHEN Juan, MA Ya-jun, ZHAO Shu. First-principle study on the reaction mechanism of water-gas shift on the Fe₃O₄ (001)-B surface[J]. Journal of Fuel Chemistry and Technology, ;2020, 48(5): 601-609. shu

First-principle study on the reaction mechanism of water-gas shift on the Fe₃O₄ (001)-B surface

MENG Yu ^1,2,, ,
LIU Xiao-yan ¹ ,
CHEN Juan ¹ ,
MA Ya-jun ¹ ,
ZHAO Shu ³

1.
Shaanxi Key Laboratory of Low Metamorphic Coal Clean Utilization, Yulin University, Yulin 719000, China
2.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
3.
School of Materials, Beijing University of Technology, Beijing 100124, China

Corresponding author: MENG Yu, mengyu@yulinu.edu.cn
Received Date: 20 February 2020
Revised Date: 17 April 2020

Fund Project: Scientific Research Program Funded by Shaanxi Provincial Education Department 19JS071Scientific Research Program Funded by Yulin Government 2019-83-1The project was supported by Natural Science Foundation Research Program of Shaanxi Province (2019JQ-905, 2018JZ2004), Scientific Research Program Funded by Shaanxi Provincial Education Department (19JS071), Scientific Research Program Funded by Yulin Government (2019-83-1), PhD Research Startup Foundation of Yulin University (17GK12, 17GK13) and the Foundation of State Key Laboratory of Coal Conversion (J20-21-908)PhD Research Startup Foundation of Yulin University 17GK13the Foundation of State Key Laboratory of Coal Conversion J20-21-908Natural Science Foundation Research Program of Shaanxi Province 2018JZ2004Natural Science Foundation Research Program of Shaanxi Province 2019JQ-905PhD Research Startup Foundation of Yulin University 17GK12

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The reaction mechanism of water-gas shift (WGS) on the Fe₃O₄ (001)-B surface was systematically studied by using the density functional theory (DFT) calculation with spin polarization. The results show that for the WGS on the Fe₃O₄ (001)-B surface, three reaction routes including redox, association and regeneration ones coexist, though the redox and association routes may be more important with much lower effective energy barriers. The elementary reaction of H₂ formation is influenced by the concentrations of surface H and O defects; higher concentrations of H species and O defects on the catalyst surface are beneficial to the formation of H₂. These results should be helpful for a better understanding of the WGS reaction mechanism on the iron-oxygen catalyst.
- water-gas shift reaction,
- Fe₃O₄ (001)-B,
- reaction mechanism,
- first principle
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First-principle study on the reaction mechanism of water-gas shift on the Fe3O4 (001)-B surface

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First-principle study on the reaction mechanism of water-gas shift on the Fe₃O₄ (001)-B surface