Catalytic oxidation of CO on Pd<sub>38</sub> cluster and Pd slab, a computational study

QI Da-bin; LUO Xu-dong; YAO Jun; YAO Yu-long; LU Xiao-jun

Volume 48 Issue 4

Apr. 2020

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Article Navigation > Journal of Fuel Chemistry and Technology > 2020 > 48(4): 432-439

QI Da-bin, LUO Xu-dong, YAO Jun, YAO Yu-long, LU Xiao-jun. Catalytic oxidation of CO on Pd38 cluster and Pd slab, a computational study[J]. Journal of Fuel Chemistry and Technology, 2020, 48(4): 432-439.

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QI Da-bin, LUO Xu-dong, YAO Jun, YAO Yu-long, LU Xiao-jun. Catalytic oxidation of CO on Pd₃₈ cluster and Pd slab, a computational study[J]. Journal of Fuel Chemistry and Technology, 2020, 48(4): 432-439.

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Catalytic oxidation of CO on Pd₃₈ cluster and Pd slab, a computational study

1.
Liaoning University of Science and Technology, Anshan 114000, China
2.
Angang Iron and Steel Research Institute, Anshan 114000, China
3.
Fushun Petrochemical Company of CNPC, Fushun 113000, China

Funds:

National Natural Science Foundation of China 51772139

More Information

Corresponding author: LUO Xu-dong, Tel: 13610981503, E-mail: luoxudong2019@sina.com
Received Date: 2019-11-12
Rev Recd Date: 2020-03-04

Available Online: 2021-01-23

Publish Date: 2020-04-10

Abstract

Abstract

The catalytic oxidation of CO was comparatively investigated on the Pd slab and Pd₃₈ cluster models by density functional theory (DFT) calculation, in order to reveal the mechanism of CO oxidation over Pd catalysts. The results show that the rate-determining step of CO oxidation on the Pd₃₈ cluster is the dissociation of O₂, with the energy barrier of 0.65 eV, whereas the oxidation of CO turns to be the rate-determining step on Pd slab, with the energy barrier of 0.87 eV. Obviously, the oxidation of CO on the Pd₃₈ cluster is much easier than that on the Pd slab, suggesting that the activity of Pd catalysts is related to the dispersion of active Pd species; the Pd catalyst with higher Pd dispersion also exhibits higher activity in CO oxidation.
- density functional theory calculation,
- CO catalytic oxidation,
- Pd slab model,
- Pd₃₈ cluster model

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References(43)

References

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