Density functional theory study on the adsorption and decomposition of CO on Ni- and Pt-Au(111) bimetallic surfaces

被引：5
|
作者：
Xue, Mei [1 ,2 ]
Jia, Jianfeng [1 ]
Wu, Haishun [1 ]
机构：
[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041004, Shanxi, Peoples R China
[2] Taiyuan Univ Sci & Technol, Grad Sch, Taiyuan 030024, Peoples R China
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1205卷
基金：
中国国家自然科学基金;
关键词：
Adsorption; Dissociation reaction; DFT; Structural unit; LOW-TEMPERATURE OXIDATION; ALLOY NANOPARTICLES; AU; PD; CATALYSTS; SEGREGATION;
D O I：
10.1016/j.comptc.2021.113439
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
It is very important to elucidate how different structural units in a catalyst affect its performance in order to develop excellent heterogeneous catalysts. In this study, density functional theory (DFT) is used to investigate CO adsorption by transition metal (TM = Ni and Pt) monoatoms, dimers and trimers doped on Au substrates. The effects of different structural units on CO adsorption are analyzed. The results show that the Pt trimer has a stronger CO adsorption capacity than the other gold-based bimetallic catalysts. The effects of different Pt structural units on the C-O bond in CO molecules are investigated. An exploration of the transition states in CO decomposition on three different Pt-Au(111) surfaces leads to the conclusion that Pt aggregation weakens the C-O bond.
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收藏
页数：6
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