First Principle Study on the Influence Mechanism of Impurity Gas O2 on the Adsorption Properties of Alloy ZrCo北大核心CSCD

The adsorption behavior of impurity gases on the surface of alloy ZrCo has an important influence on its hydrogen storage performance. The adsorption behavior of O2 on the ZrCo(110) surface was investigated with the first principles based on the pseudopotential plane wave method. The results of adsorption energy and charge analysis show that, the most stable geometry configuration was B3 (the Zr—Co bridge site) where the adsorption energy was –8.124 eV. The analysis of the density of states and the differential charge density show that, the adsorption behavior of O2 on the ZrCo(110) surface is a strong chemical adsorption, where the oxygen-oxygen bond breaks. The essence of bonding between atom O and the ZrCo(110) surface atom is that the electron orbit of atom O overlaps with the electron orbit of the surface atom, i.e. the 2s and 2p orbital electrons of atom O overlapped with the 4p and 4d orbital electrons of atom Zr and the 3d orbital electrons of atom Co on the surface. The research results make senses in revealing the poisoning mechanism of alloy ZrCo in impurity gases. © 2023 Editorial Office of Applied Mathematics and Mechanics. All rights reserved.