Citation: MENG Yu, LIU Xiao-yan, BAI Miao-miao, WANG Ying, MA Ya-jun, CAO Zhi. First-principles study on the CO adsorption and electronic properties of Fe (111) modified by Cu single atom[J]. Journal of Fuel Chemistry and Technology, ;2020, 48(4): 440-447. shu

First-principles study on the CO adsorption and electronic properties of Fe (111) modified by Cu single atom

MENG Yu ^1,2,, ,
LIU Xiao-yan ¹ ,
BAI Miao-miao ¹ ,
WANG Ying ¹ ,
MA Ya-jun ¹ ,
CAO Zhi ²

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

Corresponding author: MENG Yu, mengyu@yulinu.edu.cn
Received Date: 19 January 2020
Revised Date: 15 April 2020

Fund Project: Scientific Research Program Funded by Yulin Government 2019-83-1Natural Science Foundation Research Program of Shaanxi province 2019JQ-905Scientific Research Program Funded by Shaanxi Provincial Education Department 19JS071Natural Science Foundation Research Program of Shaanxi province 2018JZ2004PhD Research Startup Foundation of Yulin University 17GK13PhD Research Startup Foundation of Yulin University 17GK12The project was supported by the 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)Foundation of State Key Laboratory of Coal Conversion J20-21-908

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In this paper, the effect of Cu single atom modification on the adsorption of CO and electronic properties of Fe (111) surface has been studied by density functional theory (DFT). Two ways of adsorption and substitution have been studied for Cu mono-atom modification. The results show that the adsorption capacity of CO on the Cu modified Fe (111) becomes weak. One reason is that the sites provided by the Cu atom itself are weak for CO, and the other is that Cu weakens the adsorption of CO on the Fe nearby Cu. The analysis of electronic properties indicates that when Cu acts on the Fe (111), the part electrons of Fe can be transferred to the Cu, which weakens the electronic interaction between Fe and adsorbed molecules, and adjusts its adsorption capacity. Therefore, the Fe surface modified by Cu atom can well adjust the adsorption, dissociation and subsequent reaction catalytic activity of CO, which provides basic information to further explore the syngas catalytic reaction mechanism of Cu modified Fe surface.
- Fe (111),
- density functional theory,
- monoatomic Cu modification,
- CO adsorption
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