First Principle Study on the Influence Mechanism of Impurity Gas O<sub>2</sub> on the Adsorption Properties of Alloy ZrCo

Abstract

The adsorption behavior of gases on the surface of ZrCo alloy has an important influence on its hydrogen storage performance. The adsorption behavior of O₂ on ZrCo(110) surface was investigated using the first principles based on the pseudopotential plane wave method. The results of adsorption energy and charge analysis showed that the most stable geometry configuration was B3(Zr-Co Bridge site) and the adsorption energy was −8.124 eV. The density of states and differential charge density analysis showed that the adsorption behavior of O₂ on ZrCo (110) surface was strong chemical adsorption, and the oxygen-oxygen bond broke. The essence of bonding between O atom and ZrCo (110) surface atom was that the electron orbit of O atom overlapped with the electron orbit of the surface atom. It was that the 2s and 2p orbital electrons of O atom overlapped with the 4p and 4d orbital electrons of Zr atom and the 3d orbital electrons of Co atom on the surface. The research results have a positive role in revealing the poisoning mechanism of ZrCo alloy in impurity gases.