Ab initio study on the adsorption of oxygen on Co(111) and its subsurface incorporation

被引：6
作者：
Ma, S. H. [1 ]
Jiao, Z. Y. [1 ]
Wang, T. X. [1 ]
Dai, X. Q. [1 ]
机构：
[1] Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang 453007, Henan, Peoples R China
来源：
EUROPEAN PHYSICAL JOURNAL B | 2015年 / 88卷 / 01期
基金：
中国博士后科学基金;
关键词：
ELECTRONIC-STRUCTURE; COBALT CATALYSTS; OXIDATION; SURFACE; CHEMISORPTION; DEPENDENCE; POINTS; CARBON; HCP; CO;
D O I：
10.1140/epjb/e2014-50292-0
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The adsorption of oxygen on Co(111) and its subsurface incorporation is studied by density-functional theory calculations. Calculated adsorption energies, geometries and electronic structures are discussed in comparison with that of O/Co(0001). The results indicate that oxygen adsorption in hcp-hollow sites on Co(111) are the most preferred in a coverage range of 0.11-1.0 ML, and the surface electronic structure modifications for O/Co(111) points to a consistent picture of Hammer-Norskov model. In addition, present calculations show that oxygen atoms incorporate into the first subsurface layer forming an O-Co-O trilayer on top Co(111), which possibly undergoes conversion to cobalt oxides. The behaviors of oxygen on Co(111) are similar to that of O/Co(0001).
引用
收藏
页数：8
相关论文
共 35 条
  • [1] Effect of platinum promoters on the removal of O from the surface of cobalt catalysts: A DFT study
    Balakrishnan, Nianthrini
    Joseph, Babu
    Bhethanabotla, Venkat R.
    [J]. SURFACE SCIENCE, 2012, 606 (5-6) : 634 - 643
  • [2] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [3] OXYGEN-CHEMISORPTION, SURFACE OXIDATION, AND THE OXIDATION OF CARBON-MONOXIDE ON COBALT(0001)
    BRIDGE, ME
    LAMBERT, RM
    [J]. SURFACE SCIENCE, 1979, 82 (02) : 413 - 424
  • [4] INTERACTION OF OXYGEN WITH HCP (0001) RECRYSTALLIZED COBALT SURFACES
    CASTRO, GR
    KUPPERS, J
    [J]. SURFACE SCIENCE, 1982, 123 (2-3) : 456 - 470
  • [5] Adsorbate induced reconstruction of cobalt surfaces
    Ciobica, I. M.
    van Santen, R. A.
    van Berge, P. J.
    de Loosdrecht, J. van
    [J]. SURFACE SCIENCE, 2008, 602 (01) : 17 - 27
  • [6] Development of Hexagonal Closed-Packed Cobalt Nanoparticles Stable at High Temperature
    de la Pena O'Shea, Victor A.
    Ramirez de la Piscina, Pilar
    Homs, Narcis
    Aromi, Guillem
    Fierro, Jose L. G.
    [J]. CHEMISTRY OF MATERIALS, 2009, 21 (23) : 5637 - 5643
  • [7] Density functional study of oxygen on Cu(100) and Cu(110) surfaces
    Duan, X.
    Warschkow, O.
    Soon, A.
    Delley, B.
    Stampfl, C.
    [J]. PHYSICAL REVIEW B, 2010, 81 (07):
  • [8] Stability of subsurface oxygen at Rh(111)
    Ganduglia-Pirovano, MV
    Reuter, K
    Scheffler, M
    [J]. PHYSICAL REVIEW B, 2002, 65 (24) : 2454261 - 2454269
  • [9] A STUDY OF THE OXIDATION-STATES OF CO(0001)
    GETZLAFF, M
    BANSMANN, J
    SCHONHENSE, G
    [J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1995, 140 : 729 - 730
  • [10] Adsorbate modification of the structural, electronic, and magnetic properties of ferromagnetic fcc {110} surfaces
    Gunn, D. S. D.
    Jenkins, Stephen J.
    [J]. PHYSICAL REVIEW B, 2011, 83 (11)
1234