Density functional study of water gas shift reaction catalyzed by Cu-Pt-Au ternary alloy

XUE Ji-long; FANG Lei; LUO Wei; MENG Yue; CHEN Tao; XIA Sheng-jie; NI Zhe-ming

Volume 47 Issue 6

Jun. 2019

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Article Navigation > Journal of Fuel Chemistry and Technology > 2019 > 47(6): 688-696

XUE Ji-long, FANG Lei, LUO Wei, MENG Yue, CHEN Tao, XIA Sheng-jie, NI Zhe-ming. Density functional study of water gas shift reaction catalyzed by Cu-Pt-Au ternary alloy[J]. Journal of Fuel Chemistry and Technology, 2019, 47(6): 688-696.

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XUE Ji-long, FANG Lei, LUO Wei, MENG Yue, CHEN Tao, XIA Sheng-jie, NI Zhe-ming. Density functional study of water gas shift reaction catalyzed by Cu-Pt-Au ternary alloy[J]. Journal of Fuel Chemistry and Technology, 2019, 47(6): 688-696.

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Density functional study of water gas shift reaction catalyzed by Cu-Pt-Au ternary alloy

XUE Ji-long¹,
FANG Lei¹,
LUO Wei¹,
MENG Yue²,
CHEN Tao¹,
XIA Sheng-jie^{1
,
,},
NI Zhe-ming^{1
,
,}

1.
College of Chemical Engineering, Zhejiang University of Technology, Hangzhou 310014, China
2.
School of Life Sciences, Huzhou University, Huzhou 313000, China

Funds:

the National Natural Science Foundation of China 21503188

Zhejiang Natural Science Foundation LQ15B030002

More Information

Corresponding author: XIA Sheng-jie, xiasj@zjut.edu.cn; NI Zhe-ming, E-mail: jchx@zjut.edu.cn
Received Date: 2019-01-04
Rev Recd Date: 2019-03-05

Available Online: 2021-01-23

Publish Date: 2019-06-10

Abstract

Abstract

The reaction path and the reaction mechanism of water gas shift reaction (WGSR) on the Cu-Pt-Au catalyst surface were investigated using density functional theory (DFT). The stability and electron activity of binary and ternary catalysts composed of Cu, Pt and Au were studied. The synergistic effect of Pt-Au catalyst in binary alloy is better, and the binding energy of Pt₃-Au(111) surface is 77.15 eV, and energy level of d-band center is -3.18 eV. When the Pt₃-Au(111) surface continues to be doped with Cu, the binding energy of Cu₃-Pt₃-Au(111) is 77. 99 eV and the center of d-band is -3. 05 eV according to the binding energy and density of stares. The energy barrier of CO oxidization is 4.84 eV in the redox mechanism. The reaction is not easy to follow the redox mechanism. Moreover, the two intermediates CHO and COOH are competitive, the energy barrier of forming COOH is larger than that of forming CHO, the reaction is more easily carried out according to the formic acid mechanism.
- density functional theory,
- water gas shift reaction(WGSR),
- mechanism,
- ternary alloy

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References(34)

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