Adsorption of S, O, and H on the NiAl(110)-(2 x 2) surface

Evecen M., ÇAKMAK M.

PHYSICA B-CONDENSED MATTER, cilt.405, sa.18, ss.4059-4063, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 405 Konu: 18
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.physb.2010.06.056
  • Sayfa Sayıları: ss.4059-4063


We present results of ab initio calculations, based on pseudopotentials and density functional theory, for adsorption of sulfur (S), oxygen (O), and hydrogen (H) on the NiAl(1 1 0)-(2 x 2) surface. For the 5, 0, and H atoms, various adsorption sites are considered: (i) Ni-Ni short bridge, (ii) on top of the Ni atom, (iii) Al-Al short bridge, (iv) on top of the Al, and (v) between the Ni atom and Al atom regions. We find that adsorption site for S and H are found to be at the 2Ni-Al threefold minimum and O is found to be at the 2Al-Ni threefold minimum. The calculated key parameters are in good agreement with other calculations. We also present the reaction paths and adsorption energies for S, O, and H atoms on the NiAl(1 1 0) surface. (C) 2010 Elsevier B.V. All rights reserved.