First-principles study of the adsorption of atomic H on Ni(111), (100) and (110)

被引：309
|
作者：
Kresse, G
Hafner, J
机构：
[1] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria
来源：
SURFACE SCIENCE | 2000年 / 459卷 / 03期
关键词：
chemisorption; density functional calculations; hydrogen atom; low index single crystal surfaces; nickel; surface relaxation and reconstruction;
D O I：
10.1016/S0039-6028(00)00457-X
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：
The adsorption of atomic H on Ni (111), (100) and (110) surfaces is studied using spin-polarized gradient-corrected density-functional theory. Full H-coverage and 1/4 H-coverage are considered. Trends in the adsorption energy, repulsion between adsorbed hydrogen atoms, and diffusion barriers are discussed in detail. In addition, calculations are presented for the experimentally observed Ni(lll) (2 x 2)-2H superstructure and for the Ni(110) (1 x 2)-3H pairing-row reconstruction. The results are compared with experiments, showing a good agreement with the structural models derived from experimental data. We use a simulated annealing approach to show the global stability of the pairing-row reconstruction. (C) 2000 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：287 / 302
页数：16
相关论文
共 50 条
  • [1] First-principles study of Sn adsorption on Ni(100), (110) and (111) surfaces
    Li, D. F.
    Xiao, H. Y.
    Zu, X. T.
    Dong, H. N.
    [J]. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2007, 460 : 50 - 57
  • [2] Adsorption of water on TiN (100), (110) and (111) surfaces: A first-principles study
    Sanyal, Suchismita
    Waghmare, Umesh V.
    Ruud, James A.
    [J]. APPLIED SURFACE SCIENCE, 2011, 257 (15) : 6462 - 6467
  • [3] FIRST-PRINCIPLES STUDY OF Ni ADSORPTION ON Mo(110)
    Zhou, Y. G.
    Zu, X. T.
    Nie, J. L.
    Xiao, H. Y.
    [J]. SURFACE REVIEW AND LETTERS, 2008, 15 (05) : 661 - 668
  • [4] First-principles study of water adsorption and dissociation on the UO2 (111), (110) and (100) surfaces
    Bo, Tao
    Lan, Jian-Hui
    Zhao, Yao-Lin
    Zhang, Yu-Juan
    He, Chao-Hui
    Chai, Zhi-Fang
    Shi, Wei-Qun
    [J]. JOURNAL OF NUCLEAR MATERIALS, 2014, 454 (1-3) : 446 - 454
  • [5] First-Principles Study of Adsorption of Atomic Oxygen on PdZn(111) Surface
    Iwamura, Kazuya
    Otani, Yusuke
    Takahashi, Yuki
    Ishii, Yasushi
    Nozawa, Kazuki
    [J]. MATERIALS TRANSACTIONS, 2024, 65 (09) : 1126 - 1130
  • [6] First Principles Study of Atomic Adsorption on (111) and (100) Surfaces of Iridium
    Tadele, Kumneger
    Zhang, Qin-fang
    [J]. CHINESE JOURNAL OF CHEMICAL PHYSICS, 2022, 35 (06) : 916 - 926
  • [7] Cohesive and magnetic properties of Ni, Co, and Fe on W(100), (110), and (111) surfaces: A first-principles study
    Huang, SF
    Chang, RS
    Leung, TC
    Chan, CT
    [J]. PHYSICAL REVIEW B, 2005, 72 (07)
  • [8] First-principles study of H adsorption on and absorption in Cu(111) surface
    Nie, JL
    Xiao, HY
    Zu, XT
    [J]. CHEMICAL PHYSICS, 2006, 321 (1-2) : 48 - 54
  • [9] First-principles study of H2S adsorption and dissociation on the Ni(111) and Cl-covered Ni(111) surfaces
    Chen, Wenli
    Li, Tianning
    Peng, Leizhen
    Shen, Guoqu
    Jiang, Zuoyu
    Huang, Bensheng
    Zuo, Hanyang
    [J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2024, 1231
  • [10] A first-principles study of hydrogen surface coverage on δ-Pu (100), (111), and (110) surfaces
    Mullen, Ryan Gotchy
    Goldman, Nir
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2021, 155 (23):
12345