Hydrogen site occupation and electronic structure in the La _2Ni _2In intermetallic and hydrides

摘要

By means of electronic structure computation methods based on density functional theory, we investigated some properties of the intermetallic compounds R _2Ni _2In (R = La, Ce, Pr, Nd). We studied the hydrogen atom occupancy in the La _2Ni _2In intermetallic and we found that the available interstitial sites for hydrogen occupation can be clearly differentiated by the hydrogen site energy. Hydrogen atoms are stabilized by the Ni-H bonding interaction. This result indicates that the formation of a solid solution and eventually a hydride phase follow an enthalpic controlled order. With this information, we have investigated the formation of hydride phases in La _2Ni _2In.