XLi₃N₂ compounds and their hydrides as hydrogen storage materials

摘要

State-of-the-art electronic structure calculations provide the likelihood of the availability of YLi₃N₂, ZrLi₃N₂, NbLi₃N₂, MoLi₃N₂, TcLi₃N₂, RuLi₃N₂, RhLi₃N₂, GeLi₃N₂, InLi₃N₂, and SnLi₃N₂ as compounds for reaction with hydrogen under suitable conditions. Such calculations also provide the likelihood of the availability of YLi₃N₂H_n, ZrLi₃N₂H_n, NbLi₃N₂H_n, MoLi₃N₂H_n, TcLi₃N₂H_n, RuLi₃N₂H_n, RhLi₃N₂H_n, PdLi₃N₂H_n, AgLi₃N₂H_n, CdLi₃N₂H_n, AlLi₃N₂H_n, GaLi₃N₂H_n, GeLi₃N₂H_n, InLi₃N₂H_n, SnLi₃N₂H_n, and SbLi₃N₂H, (here n is an integer having a value of 1-6) as solid hydrides for the storage of hydrogen. These materials offer utility for hydrogen storage systems.