Density functional theory study of the adsorption of methanthiol on Au(111): Role of gold adatoms

被引：9
|
作者：
Fan, Xiaoli [1 ,2 ]
Fang, Xiaoliang [1 ]
Ran, Runxin [1 ]
Lau, Woon Ming [2 ,3 ]
机构：
[1] Northwestern Polytech Univ, Sch Mat Sci & Engn, State Key Lab Solidificat Proc, Xian 710072, Shaanxi, Peoples R China
[2] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
[3] Chengdu Green Energy & Green Mfg Technol R&D Ctr, Chengdu 610207, Sichuan, Peoples R China
来源：
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES | 2014年 / 59卷
基金：
中国国家自然科学基金;
关键词：
Alkane-thiolate SAM; Au(111); Molecular adsorption; Dissociation reaction; Thiolate-adatom; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; SURFACE; DISSOCIATION; METHANETHIOL; MONOLAYERS; METALS; THIOL;
D O I：
10.1016/j.physe.2014.01.029
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
By performing density functional theory calculations, this work clarifies the sites and energetics of both the non-dissociative and dissociated adsorptions of CH3SH on clean Au(1 1 1) and Au(1 1 1) with intrinsic defects. It was found that the adsorption on defect-free Au(1 1 1) is most stable for non-dissociative CH3SH. Its direct molecular dissociation to form CH3S/Au and H/Au is barred by an activation barrier of 0.9 eV. However, the presence of neighboring Au-ad can assist the dissociation reaction to form CH3S-AU(ad)-H by lowering the energy barrier to 0.6 eV. As for the dissociated CH3S, the surface geometry of two CH3S joined by a Auad is the most favorable one. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：248 / 253
页数：6
相关论文
共 50 条
  • [31] Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study
    Izzaouihda, Safia
    Mahjoubi, Khaled
    Abou El Makarim, Hassna
    Komiha, Najia
    Benoit, David M.
    APPLIED SURFACE SCIENCE, 2016, 383 : 233 - 239
  • [32] Adsorption of Chlorine on Cu(111): A Density-Functional Theory Study
    Peljhan, Sebastijan
    Kokalj, Anton
    JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (32): : 14363 - 14376
  • [33] Density functional theory study of CO adsorption on the Fe(111) surface
    Chen, YH
    Cao, DB
    Jun, Y
    Li, YW
    Wang, JG
    Jiao, HJ
    CHEMICAL PHYSICS LETTERS, 2004, 400 (1-3) : 35 - 41
  • [34] A Density Functional Theory Study on the Adsorption of CN on Ni(111) Surface
    LI Yia
    Chinese Journal of Structural Chemistry, 2005, (04) : 387 - 394
  • [35] Density functional theory study of chlorine adsorption on the Pt(111) surface
    Hao, Jun-Hua
    Jiang, Run
    Yin, Yu-Hua
    Wang, Yu-Fang
    Jin, Qing-Hua
    SURFACE SCIENCE, 2013, 617 : 233 - 236
  • [36] A Density Functional Theory Study on the Adsorption of CN on Ni(111) Surface
    LI Yia b HU JianMinga b c LI JunQiana b aCollege of Chemistry and Chemical Engineering Fuzhou University Fuzhou China b State Key Laboratory of Structural Chemistry Fuzhou China c Scientific and Technical Section Command Academy of Fuzhou The Chinese Peoples Police Army Fuzhou China
    结构化学, 2005, (04) : 387 - 394+366
  • [37] Density functional theory study of benzene adsorption on CuCl(111) surface
    Chen Wenkai
    Wang Xia
    Chen Zhanhong
    Lu Chunhai
    Zheng Jinde
    CHINESE JOURNAL OF CATALYSIS, 2008, 29 (08) : 748 - 752
  • [38] The Density Functional Theory Study on the Adsorption and Dissociation of NO on Pd (111) Surface
    Wang, M. Y.
    Wu, Q.
    2020 5TH INTERNATIONAL CONFERENCE ON MATERIALS SCIENCE, ENERGY TECHNOLOGY AND ENVIRONMENTAL ENGINEERING, 2020, 571
  • [39] A density functional theory study on the adsorption of CN on Ni(111) surface
    Li, Y
    Hu, JM
    Li, JQ
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2005, 24 (04) : 387 - 394
  • [40] Density functional theory study of benzene adsorption on CuCl(111) surface
    Department of Chemistry, Fuzhou University, Fuzhou 350108, China
    不详
    不详
    Cuihua Xuebao Chin. J. Catalysis, 2008, 8 (748-752):
12345