Abstract
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)-(2×2) surface. For the S, O, 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.
Published Version
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