Density Functional Theory Study of Hydrogen Adsorption on Al-U Alloy Surfaces

Abstract

To better understand the hydrogen corrosion mechanism on uranium surfaces and assess the hydrogen penetration resistance of Al-U alloys, the adsorption of hydrogen atoms on U(110), Al(111), and nAl/U(110) alloy surfaces was systematically studied through density functional theory (DFT) calculations. The results reveal that when U is alloyed with Al, the adsorption behavior of H atom on its surface thereon changes greatly. Specifically, the adsorption energy of H decreases with increasing Al content, indicating a weakening of the interaction between the H atom and the surface. A correlation between binding strength and alloy composition was established using d-band center theory. The incorporation of Al atoms alters the electronic structure of the U(110) surface, shifting the d-band center of uranium atoms downward. This shift results in a weakened interaction between the adsorbed H atom and the alloy surface.