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.
引用
收藏
页数：6
相关论文
共 50 条
  • [1] A density functional theory study of CO adsorption on Pt-Au nanoparticles
    Ge, Q
    Song, C
    Wang, L
    COMPUTATIONAL MATERIALS SCIENCE, 2006, 35 (03) : 247 - 253
  • [2] Adsorption of HCN on Ni/Pt(111) Bimetallic Surfaces Investigated with Density Functional Theory Method
    Huang Pan
    Shi Xiao-Qi
    Feng Xiao-Ning
    Liu Jian-Zhi
    Li Yi
    Zhang Yong-Fan
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2016, 35 (10) : 1491 - 1500
  • [3] Adsorption of HCN on Ni/Pt(111) Bimetallic Surfaces Investigated with Density Functional Theory Method
    黄攀
    史晓琪
    冯晓宁
    刘建治
    李奕
    章永凡
    结构化学, 2016, 35 (10) : 1491 - 1500
  • [4] A density-functional theory study of the adsorption of CO molecules on Au/Ni(111)
    Termentzidis, Konstantinos
    Hafner, Juergen
    Mittendorfer, Florian
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2006, 18 (48) : 10825 - 10835
  • [5] TIGHT-BINDING STUDY OF THE ADSORPTION OF HYDROGEN ON PT, AU AND PT-AU (111) SURFACES
    CASALONE, G
    TANTARDINI, GF
    JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (22): : 3793 - 3795
  • [6] Ammonia decomposition on Fe(110), Co(111) and Ni(111) surfaces: A density functional theory study
    Duan, Xuezhi
    Ji, Jian
    Qian, Gang
    Fan, Chen
    Zhu, Yian
    Zhou, Xinggui
    Chen, De
    Yuan, Weikang
    JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2012, 357 : 81 - 86
  • [7] Density functional theory study of the oxidation of CO by OH on Au(110) and Pt(111) surfaces
    Shubina, TE
    Hartnig, C
    Koper, MTM
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (16) : 4215 - 4221
  • [8] CO adsorption on Ni(111) - a density functional theory study
    Eichler, A
    SURFACE SCIENCE, 2003, 526 (03) : 332 - 340
  • [9] Density functional theory study of CO catalytic oxidation on Pt(111) and Pt3Ni(111) surfaces
    Su Haiyan
    Li Weixue
    Bao Xinhe
    CHINESE JOURNAL OF CATALYSIS, 2008, 29 (08) : 683 - 686
  • [10] Theoretical study of CO adsorption on Ni(111), Pt(111) and Pt/Ni(111) surfaces
    Cabeza, GF
    Castellani, NJ
    Légaré, P
    SURFACE REVIEW AND LETTERS, 1999, 6 (3-4) : 369 - 381
12345