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

被引：1

作者：

Qi, Dabin ^{[1
]}

Luo, Xudong ^{[1
]}

Yao, Yulong ^{[2
]}

Qi, Na ^{[3
]}

Lu, Xiaojun ^{[1
]}

Chen, Hao ^{[4
]}

Shi, Hongqi ^{[4
]}

机构：

[1] Univ Sci & Technol Liaoning, Sch Appl Technol, Anshan 114000, Peoples R China

[2] Fushun Petrochem Co PetroChina, Fushun 113000, Peoples R China

[3] Liaoning Prov Big Data Management Ctr, Shenyang 110000, Peoples R China

[4] Wuhan Second Ship Design & Res Inst, Wuhan 430064, Peoples R China

来源：

SYMMETRY-BASEL | 2022年 / 14卷 / 08期

基金：

中国国家自然科学基金;

关键词：

density functional theory calculation; H-2 catalytic combustion; slab model; cluster model; KINETIC INTERACTIONS; HYDROGEN-AIR; OXIDATION; SURFACES; OXYGEN; CH4;

D O I：

10.3390/sym14081544

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

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. H-2 catalytic combustion on a Pd(111) slab model and Pd-38 cluster model were simulated using density functional theory (DFT), in order to analyze the H-2 oxidation mechanism on the catalyst surface.

引用

页数：13

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