Oxidation and corrosion investigation on Ti2AlV (110) surface using first principle approach

Abstract

Ti-Al-V alloys are frequently used as structural materials in metallurgy, electronics, and other industrial sectors due to their exceptional qualities. However, the inherent limitations of the material include porosity, surface roughness, and a strong affinity for oxygen. The adsorption of oxygen and chlorine on metal surfaces is crucial, especially for catalysis and corrosion applications. In this study, the adsorption mechanism of oxygen and chlorine on the surface of Ti2AlV (110) is investigated using density functional theory. Surface oxidation and corrosion were compared using adsorption strength, work function, density of states, and charge density redistribution. The findings revealed that the adsorption behaviour of oxygen and chlorine is an exothermic and spontaneous reaction. Furthermore, the adsorption of oxygen has a negative adsorption energy higher than that of chlorine. Subsequently, various adsorption sites were examined on the surface, with the bridge sites being identified as the most stable adsorption configuration. In addition, a linear relationship was discovered between the adsorption energy strength and charge density redistribution. Electron depletion was observed on surface atoms, as well as charge accumulation on adsorbates. Moreover, adsorption was also discovered to alter the surface work function.