Investigation of adsorbtion of atoms and molecules on NiAl surfaces by density functional theory

In this study, the details of the atomic structures and total relative energies of the O, S, H, OH, SH, H2O and H2S have been atomically investigated on the NiAl(110) surface. Calculations, based on pseudopotentials and density functional theory. With consistent molecules, 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, respectively. The nudged elastic band (NEB) the reaction paths of adsorption energies has been examined to for atoms and molecules on the NiAl(110) surface. In the NEB calculations of adsorption energies have seen energy barrier. The results have been compared with the previously experimental and theoretical works.