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Symmetry
Volume 14
Issue 8
10.3390/sym14081544
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Article

Computational Study of H2 Catalytic Combustion on Pd38 Cluster Model and Pd(111) Slab Model

by
Dabin Qi
1,
Xudong Luo
1,*,
Yulong Yao
2,
Na Qi
3,
Xiaojun Lu
1,
Hao Chen
4 and
Hongqi Shi
4
1
School of Applied Technology, University of Science and Technology Liaoning, Anshan 114000, China
2
Fushun Petrochemical Company of PetroChina, Fushun 113000, China
3
Liaoning Provincial Big Data Management Center, Shenyang 110000, China
4
Wuhan Second Ship Design and Research Institute, Wuhan 430064, China
*
Author to whom correspondence should be addressed.
Symmetry 2022, 14(8), 1544; https://doi.org/10.3390/sym14081544
Submission received: 22 May 2022 / Revised: 3 July 2022 / Accepted: 19 July 2022 / Published: 28 July 2022
(This article belongs to the Special Issue Heterogeneous Catalysis: Topics and Advances)
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Abstract

Hydrogen is one of the exhaust gases produced by nuclear power stations. Due to the potential danger of incomplete combustion and the emission of hydrogen, hydrogen catalytic combustion is introduced to ensure the safety of nuclear power stations. Palladium is a widely used catalyst for hydrogen catalytic combustion. H2 catalytic combustion on a Pd(111) slab model and Pd38 cluster model were simulated using density functional theory (DFT), in order to analyze the H2 oxidation mechanism on the catalyst surface.
Keywords: density functional theory calculation; H2 catalytic combustion; slab model; cluster model density functional theory calculation; H2 catalytic combustion; slab model; cluster model

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MDPI and ACS Style

Qi, D.; Luo, X.; Yao, Y.; Qi, N.; Lu, X.; Chen, H.; Shi, H. Computational Study of H2 Catalytic Combustion on Pd38 Cluster Model and Pd(111) Slab Model. Symmetry 2022, 14, 1544. https://doi.org/10.3390/sym14081544

AMA Style

Qi D, Luo X, Yao Y, Qi N, Lu X, Chen H, Shi H. Computational Study of H2 Catalytic Combustion on Pd38 Cluster Model and Pd(111) Slab Model. Symmetry. 2022; 14(8):1544. https://doi.org/10.3390/sym14081544

Chicago/Turabian Style

Qi, Dabin, Xudong Luo, Yulong Yao, Na Qi, Xiaojun Lu, Hao Chen, and Hongqi Shi. 2022. "Computational Study of H2 Catalytic Combustion on Pd38 Cluster Model and Pd(111) Slab Model" Symmetry 14, no. 8: 1544. https://doi.org/10.3390/sym14081544

APA Style

Qi, D., Luo, X., Yao, Y., Qi, N., Lu, X., Chen, H., & Shi, H. (2022). Computational Study of H2 Catalytic Combustion on Pd38 Cluster Model and Pd(111) Slab Model. Symmetry, 14(8), 1544. https://doi.org/10.3390/sym14081544

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