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

MENG Yu; LIU Xiao-yan; BAI Miao-miao; WANG Ying; MA Ya-jun; CAO Zhi

Volume 48 Issue 4

Apr. 2020

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Article Navigation > Journal of Fuel Chemistry and Technology > 2020 > 48(4): 440-447

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.

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.

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.

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

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

Funds:

Natural Science Foundation Research Program of Shaanxi province 2019JQ-905

Natural Science Foundation Research Program of Shaanxi province 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

PhD Research Startup Foundation of Yulin University 17GK13

Foundation of State Key Laboratory of Coal Conversion J20-21-908

More Information

Corresponding author: MENG Yu, Tel: 15529967677, E-mail: mengyu@yulinu.edu.cn
Received Date: 2020-01-19
Rev Recd Date: 2020-04-15

Available Online: 2021-01-23

Publish Date: 2020-04-10

Abstract

Abstract

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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References(26)

References

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