Surface interaction of H

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 Fe1-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 Fe1-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 Eads/H2O showed higher energies compared to those of O2, which implies that Eads/O2 is more stable with the lowest energies compared to those of H2O.