Study of Structural and Electronic Behavior of BeH2 as Hydrogen Storage Compound : An Ab Initio Approach
Joint Authors
Banger, Suman
Verma, U. P.
Nayak, Vikas
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-5, 5 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-04-27
Country of Publication
Egypt
No. of Pages
5
Main Subjects
Natural & Life Sciences (Multidisciplinary)
Abstract EN
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 a=9.2463 Å, b=4.2352 Å, and c=7.8464 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.
American Psychological Association (APA)
Nayak, Vikas& Banger, Suman& Verma, U. P.. 2014. Study of Structural and Electronic Behavior of BeH2 as Hydrogen Storage Compound : An Ab Initio Approach. Conference Papers in Science،Vol. 2014, no. 2014, pp.1-5.
https://search.emarefa.net/detail/BIM-499693
Modern Language Association (MLA)
Nayak, Vikas…[et al.]. Study of Structural and Electronic Behavior of BeH2 as Hydrogen Storage Compound : An Ab Initio Approach. Conference Papers in Science No. 2014 (2014), pp.1-5.
https://search.emarefa.net/detail/BIM-499693
American Medical Association (AMA)
Nayak, Vikas& Banger, Suman& Verma, U. P.. Study of Structural and Electronic Behavior of BeH2 as Hydrogen Storage Compound : An Ab Initio Approach. Conference Papers in Science. 2014. Vol. 2014, no. 2014, pp.1-5.
https://search.emarefa.net/detail/BIM-499693
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-499693