Table of Contents
Conference Papers in Science
Volume 2014 (2014), Article ID 807893, 5 pages
Conference Paper

Study of Structural and Electronic Behavior of BeH2 as Hydrogen Storage Compound: An Ab Initio Approach

School of Studies in Physics, Jiwaji University, Gwalior 474 011, India

Received 28 January 2014; Accepted 3 March 2014; Published 27 April 2014

Academic Editors: P. Mandal, R. K. Shivpuri, and G. N. Tiwari

This Conference Paper is based on a presentation given by Vikas Nayak at “National Conference on Advances in Materials Science for Energy Applications” held from 9 January 2014 to 10 January 2014 in Dehradun, India.

Copyright © 2014 Vikas Nayak et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The quantum mechanical calculations based on density functional theory (DFT) have been performed to study ground state structural and electronic properties of BeH2 and along with doping of two (BeH2 + 2H) and four (BeH2 + 4H) hydrogen atoms. The generalized gradient approximation (GGA) has been employed for the exchange correlation energy. The most stable space group of BeH2 is Ibam. Its optimized equilibrium unit cell volume, bulk modulus and its first-order pressure derivative, and electronic properties have been obtained. Our predicted unit cell parameters for BeH2    Å,  Å, and  Å are in very good agreement with the earlier reported experimental and theoretical results. The electronic band structure of BeH2 shows its behavior as an insulator. The stability of BeH2 along with doped hydrogen atoms increases, while the energy band gap decreases with the increase in number of doped hydrogen atoms. On these bases, we predict that BeH2 is a promising material for hydrogen storage.