First-principle calculation of hydrogen adsorption on the surface of Ni3Al (110)

Abstract

Abstract Nickel-based superalloy has good mechanical properties and corrosion resistance, and is widely used in the oil and natural gas industry. However, hydrogen brittle is a serious problem that the application of nickel-based superalloy must face. In this study, the first principle calculation method based on density functional theory was used to calculate the adsorption energy of the molecules of hydrogen and hydrogen atoms on the Ni3Al (110) surface. The calculated results show that the adsorption of hydrogen molecules on the surface of Ni3Al (110) is physical adsorption. The preferential adsorption site of hydrogen molecules is at the top site of Ni atoms, and Ni can promote the dissociation of hydrogen molecules. Hydrogen atoms tend to adsorb in the bridge, and the Ni-Ni bridge site is the preferential adsorption site.