Adsorption and decomposition of CO on stepped Fe(310) surfaces

被引:20
|
作者
Lo, John M. H. [1 ]
Ziegler, Tom [1 ]
机构
[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada
来源
JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 10期
关键词
D O I
10.1021/jp711018y
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
First-principle DFT calculations for the chemisorption and reaction of CO on the stepped Fe(310) surface were performed. It is found that among the many possible adsorption sites CO is bound preferably to the hollow sites of the (100) terraces in a tilted geometry analogous to the adsorption of CO on the regular Fe(100) surface. The computed binding energy of 42.7 kcal/mol is similar to that for the CO adsorption on a more organized Fe(100) surface. An intriguing positive correlation of the CO adsorption energy with the surface coverage is noticed; the CO binding energy is increased to 44.2 kcal/mol when the surface coverage reaches 0.500 ML. Two CO decomposition pathways on Fe(310) have been explored. These processes do not show any significant contributions to the overall rate of CO dissociation at 0.250 ML because of their low exothermicity. Nevertheless, they become very prominent at 0.500 ML; it is estimated that the presence of 30% (by surface units) Fe(310) steps on the Fe(100) surface causes a 20% increase in the decomposition of adsorbed CO at 473 K.
引用
收藏
页码:3692 / 3700
页数:9
相关论文
共 50 条
  • [1] CO ADSORPTION ON STEPPED NI(111) SURFACES
    BENNDORF, C
    MEYER, L
    JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 1990, 8 (03): : 2677 - 2679
  • [2] Plane-wave DFT investigations of the adsorption, diffusion, and activation of CO on kinked Fe(710) and Fe(310) surfaces
    Sorescu, Dan C.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2008, 112 (28): : 10472 - 10489
  • [3] MN, FE AND NI ATOM ADSORPTION ON STEPPED TUNGSTEN SURFACES
    VLADIMIROV, GG
    LIDZHIEV, BS
    VESTNIK LENINGRADSKOGO UNIVERSITETA SERIYA FIZIKA KHIMIYA, 1987, (01): : 94 - 95
  • [4] Adsorption of H2S, HS, S, and H on a stepped Fe(310) surface
    F. Carone Fabiani
    G. Fratesi
    G. P. Brivio
    The European Physical Journal B, 2010, 78 : 455 - 460
  • [5] Adsorption of H2S, HS, S, and H on a stepped Fe(310) surface
    Fabiani, F. Carone
    Fratesi, G.
    Brivio, G. P.
    EUROPEAN PHYSICAL JOURNAL B, 2010, 78 (04): : 455 - 460
  • [6] ADSORPTION PROPERTIES OF STEPPED SURFACES
    KARNER, H
    LUGER, M
    STEINRUCK, HP
    RENDULIC, KD
    WINKLER, A
    VACUUM, 1987, 37 (1-2) : 195 - 195
  • [7] Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces
    Hammer, B
    Nielsen, OH
    Norskov, JK
    CATALYSIS LETTERS, 1997, 46 (1-2) : 31 - 35
  • [8] Adsorption of CO molecules on Rh low index and (331) stepped surfaces
    Wang, ZX
    Pang, XH
    Wang, R
    CHINESE SCIENCE BULLETIN, 2004, 49 (10): : 1012 - 1019
  • [9] Adsorption of CO molecules on Rh low index and (331)stepped surfaces
    WANG Zexin
    PANG Xuehui
    WANG Rui Chemistry Department
    ChineseScienceBulletin, 2004, (10) : 1012 - 1019
  • [10] A MODEL CALCULATION ON ADSORPTION OF CO ON THE FLAT, STEPPED AND KINKED NICKEL SURFACES
    KOBAYASHI, H
    YOSHIDA, S
    YAMAGUCHI, M
    SURFACE SCIENCE, 1981, 107 (01) : 321 - 336