摘要：Using first-principles density functional theory calculations, the electronic structures of LaMg2Ni and its hydrides LaMg2NiH4.5 (intermediate phase) and LaMg2NiH7 (fully hydrogenated phase), as well as the H adsorption on LaMg2Ni (100) surface were investigated. For comparision, the atomic bonding characteristics of Co- and Pd-doped LaMg2Ni, LaMg2NiH4.5 and LaMg2NiH7 compounds were also studied. Our aim is to provide new insights into the hydrogenation of LaMg2Ni. The results show that the metallic intermediate hydride LaMg2NiH4.5 with Ni–H covalent bonds may act as the precursor state from the host compound LaMg2Ni to the full hydride LaMg2NiH7. Upon LaMg2Ni hydrogenation, the suppression of Mg–Ni and Ni–H interactions as well as the formation of La-H bonds favors for LaMg2Ni–H formation.
