Influence of element substitutions on poisoning behavior of ZrV2 alloy: theoretical and experimental investigations

The adsorption characteristics of oxygen on ZrV2 surfaces doped with Hf, Ti, and Pd are investigated, and the influence of oxygen on the hydrogen storage performance of the alloy was discussed. Subsequently, the adsorption energy, bond-length change, density of states, and differential charge density of the alloy before and after doping are analyzed using the first-principles method.