Theoretical prediction of low-energy crystal structures and hydrogen storage energetics in Li2 NH

B. Magyari-Köpe*, V. Ozoliņš, C. Wolverton

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

65 Scopus citations

Abstract

We illustrate a systematic search method for determining hydrogen atomic arrangements in the hydrogen storage material, Li2 NH. Our method relies on total-energy density-functional calculations, and yields a minimum-energy crystal structure for Li2 NH as well as several low-energy metastable structures. Linear-response calculated Born effective charges show strong ionic interactions between the Li and N-H dimers, while the bonding between the N and H has covalent character. Including vibrational contributions, our orthorhombic Pnma structure yields a hydrogen storage Li2 NH LiN H2 reaction enthalpy of 63.7 kJ mol H2 at T=0 K, and 74.8 kJ mol H2 at T=300 K, in good agreement with experimental reports of ∼66 kJ mol H2 for this reaction.

Original languageEnglish (US)
Article number220101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number22
DOIs
StatePublished - Jun 14 2006

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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