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Title: Hydrogen storage in LiH: A first principle study

First principles calculations have been performed on the Lithium hydride (LiH) using the full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory. We have extended our calculations for LiH+2H and LiH+6H in NaCl structure. The structural stability of three compounds have been studied. It is found that LiH with 6 added Hydrogen atoms is most stable. The obtained results for LiH are in good agreement with reported experimental data. Electronic structures of three compounds are also studied. Out of three the energy band gap in LiH is ∼3.0 eV and LiH+2H and LiH+6H are metallic.
Authors:
; ;  [1]
  1. School of Studies in Physics, Jiwaji University, Gwalior-474011 (India)
Publication Date:
OSTI Identifier:
22269237
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTER CALCULATIONS; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; HYDROGEN; HYDROGEN STORAGE; LITHIUM HYDRIDES; WAVE PROPAGATION