Density functional theory study of CO adsorption on the Fe(111) surface

被引：32
|
作者：
Chen, YH
Cao, DB
Jun, Y
Li, YW
Wang, JG
Jiao, HJ [1 ]
机构：
[1] Chinese Acad Sci, Inst Coal Chem, State Key Lab Coal Convers, Taiyuan 030001, Peoples R China
[2] Jinan Univ, Dept Chem, Guangzhou 510632, Peoples R China
[3] Univ Rostock, Leibniz Inst Organ Katalyse, D-18055 Rostock, Germany
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 400卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2004.10.079
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：
A systematic study of CO adsorption on the Fe(111) surface at different coverage is carried out with density functional theory. At 1/3 and 1/2 monolayer (ML) coverage, the shallow-hollow adsorption is the most stable site, while both shallow-hollow and bridge adsorption can coexist at 1 ML. Energetically, the bridge site rather than the suggested deep-hollow represents the reasonable adsorption configuration. In contrast, bent CO on-top and triply capping adsorptions are the most favored forms at 2 ML. The binding mechanism of CO on the Fe(111) surface is also analyzed. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：35 / 41
页数：7
相关论文
共 50 条
  • [31] 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
  • [32] A Density Functional Theory Study of Adsorption and Decomposition of Nitroamine Molecules on the Al(111) Surface
    Zhou, Su-Qin
    Zhao, Feng-Qi
    Ju, Xue-Hai
    Cheng, Xiao-Chun
    Yi, Jian-Hua
    JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (20): : 9390 - 9397
  • [33] A density functional theory study of adsorption and dissociation of isopropyl nitrate on an Al(111) surface
    Wu, Yang-Yang
    Zhao, Feng-Qi
    Xu, Si-Yu
    Ju, Xue-Hai
    CANADIAN JOURNAL OF CHEMISTRY, 2015, 93 (03) : 362 - 367
  • [34] ADSORPTION AND DECOMPOSITION OF NITROGEN OXIDES ON Al(111) SURFACE: A DENSITY FUNCTIONAL THEORY STUDY
    Xu, Chenhong
    Zhou, Suqin
    Li, Yuanrui
    Zhang, Chi
    Wei, Yunzhe
    SURFACE REVIEW AND LETTERS, 2021, 28 (11)
  • [35] A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface
    Chen Zhanhong
    Ding Kaining
    Xu Xianglan
    Li Junqian
    CHINESE JOURNAL OF CATALYSIS, 2010, 31 (01) : 49 - 55
  • [36] A Density Functional Theory Study of Formaldehyde Adsorption on CeO2(111) Surface
    Jiang Shi-Yu
    Teng Bo-Tao
    Lu Ji-Qing
    Liu Xue-Song
    Yang Pei-Fang
    Yang Fei-Yong
    Luo Meng-Fei
    ACTA PHYSICO-CHIMICA SINICA, 2008, 24 (11) : 2025 - 2031
  • [37] 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
  • [38] Density functional theory study on the interaction of CO2 with Fe3O4(111) surface
    Su, Tongming
    Qin, Zuzeng
    Huang, Guan
    Ji, Hongbing
    Jiang, Yuexiu
    Chen, Jianhua
    APPLIED SURFACE SCIENCE, 2016, 378 : 270 - 276
  • [39] Density functional study of the adsorption of K on the Cu(111) surface
    Doll, K
    EUROPEAN PHYSICAL JOURNAL B, 2001, 22 (03): : 389 - 393
  • [40] Density functional study of the adsorption of K on the Cu(111) surface
    K. Doll
    The European Physical Journal B - Condensed Matter and Complex Systems, 2001, 22 : 389 - 393
12345