Surface interaction of H₂O and O₂ on the ternary Fe_1-XX_XAl metal alloy doped with Ru and Pd

¹ Department of Physics and Geology, University of Limpopo, South Africa, Sovenga 0727
² Department of Computational Sciences, University of Fort Hare, Alice 5700, South Africa.

^* Corresponding author: chresimkhonto@gmail.com

Abstract

Surface interaction is one of the most frequently utilized computational techniques for atomistic simulation and describing point defects in solid-state materials. The surface energy (energy of pure system)/or surface free energy (energy of the system with adsorbent) quantifies the disruption of intermolecular bonds when a surface is adsorbed on the ternary adsorbate Fe_1-XXXAl. Typical surface properties such as adsorption, adhesion, weather resistance, corrosion resistance, and chemical resistance contribute to determining the stability of materials. The current study has explored the surface adsorption of H₂O and O₂ on the Fe_1-XXXAl ternary system to address the challenge of corrosion and oxidation effects. In particular, the surface interaction is investigated to cleave surface models by observing point defects of terminations to determine the bonding strength that can resist the oxidation process. The E_ads/H₂O showed higher energies compared to those of O₂, which implies that E_ads/O₂ is more stable with the lowest energies compared to those of H₂O.