Structures and energetics of CO2 adsorption on the Fe3O4 (111) surface

YANG Tao; LIU Jin-jia; WANG Yan-dan; WEN Xiao-dong; SHEN Bao-jian

Volume 46 Issue 9

Sep. 2018

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Article Navigation > Journal of Fuel Chemistry and Technology > 2018 > 46(9): 1113-1120

YANG Tao, LIU Jin-jia, WANG Yan-dan, WEN Xiao-dong, SHEN Bao-jian. Structures and energetics of CO2 adsorption on the Fe3O4 (111) surface[J]. Journal of Fuel Chemistry and Technology, 2018, 46(9): 1113-1120.

Citation:

YANG Tao, LIU Jin-jia, WANG Yan-dan, WEN Xiao-dong, SHEN Bao-jian. Structures and energetics of CO₂ adsorption on the Fe₃O₄ (111) surface[J]. Journal of Fuel Chemistry and Technology, 2018, 46(9): 1113-1120.

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Structures and energetics of CO₂ adsorption on the Fe₃O₄ (111) surface

YANG Tao¹,
LIU Jin-jia^{2, 3},
WANG Yan-dan¹,
WEN Xiao-dong^{2, 3},
SHEN Bao-jian^{1
,
,}

1.
State Key Laboratory of Heavy Oil Processing, The Key Laboratory of Catalysis of CNPC, College of Chemical Engineering, China University of Petroleum, Beijing 102249, China
2.
State Key Laboratory of Coal Conversion, Institute of Coal Chemistry Chinese Academy of Sciences, Taiyuan 030001, China
3.
Synfuels China Co. Ltd., Beijing 100195, China

Funds:

the National Natural Science Foundation of China 21776304

the National Natural Science Foundation of China 21473229

the National Natural Science Foundation of China 91545121

the Shanxi Province Science Foundation for Youth 201601D021048

More Information

Corresponding author: SHEN Bao-jian, E-mail: baojian@cup.edu.cn
Received Date: 2018-04-17
Rev Recd Date: 2018-07-27

Available Online: 2021-01-23

Publish Date: 2018-09-10

Abstract

Abstract

Density functional theory calculations were used to investigate CO₂ adsorption behaviors on Fe_tet1-and Fe_oct2-terminated surface of Fe₃O₄ (111). The results indicated that on the Fe_tet1-terminated surface, the linear CO₂ is favored at 1/5 monolayer (ML), whereas the bent CO₂ bonded to surface O, i.e. carbonate structure, becomes possible at higher coverage. On the Fe_oct2-terminated surface, the bent CO₂ is favored; both carbonate and carboxylate structure are formed at both 1/6 and 1/3 ML. Meanwhile, the Fe_tet1-terminated Fe₃O₄(111) surface has weak coverage effects, whereas the Fe_oct2-terminated Fe₃O₄(111) surface has strong coverage effects; the Fe_oct2-terminated surface is thermodynamically more favorable than the Fe_tet1-terminated surface for CO₂ adsorption.
- Fe₃O₄,
- density functional theory,
- CO₂,
- adsorption

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References(38)

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