SEARCH

SEARCH BY CITATION

Keywords:

  • electronic band structure;
  • hydrogen storage materials

Abstract

By means of electronic structure computation methods based on density functional theory, we investigated some properties of the intermetallic compounds R2Ni2In (R = La, Ce, Pr, Nd). We studied the hydrogen atom occupancy in the La2Ni2In 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[BOND]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 La2Ni2In. © 2012 Wiley Periodicals, Inc.