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

@article{Kresse2000FirstprinciplesSO,
  title={First-principles study of the adsorption of atomic H on Ni (111), (100) and (110)},
  author={G. Kresse and J. Hafner},
  journal={Surface Science},
  year={2000},
  volume={459},
  pages={287-302}
}
  • G. Kresse, J. Hafner
  • Published 2000
  • Chemistry
  • Surface Science
  • Abstract 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(111) (2×2)-2H superstructure and for the Ni(110) (1×2)-3H pairing-row reconstruction. The results… CONTINUE READING
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