On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2

Authors

C. Moysés Araújo, Uppsala UniversitetFollow
Ralph H. Scheicher, Uppsala Universitet
Puru Jena, Virginia Commonwealth UniversityFollow
Rajeev Ahuja, Uppsala Universitet

Document Type

Article

Original Publication Date

2007

Journal/Book/Conference Title

Applied Physics Letters

Volume

91

Issue

9

DOI of Original Publication

10.1063/1.2775803

Comments

Originally published at http://dx.doi.org/10.1063/1.2775803

Date of Submission

April 2015

Abstract

The authors have performed density functional theory based calculations of several possible conformations for the crystal structure of Li2Mg(NH)2 and they confirm the α phase, resolved from both x-ray and neutron diffraction data, as the ground-state configuration. It is also found that although the N–H bond is stronger in Li2Mg(NH)2 than in Li2NH, hydrogen release from Li2Mg(NH)2/LiH mixture displays more favorable thermodynamics than that from the Li2NH∕LiH mixture. The insights gained from this seemingly counterintuitive result should prove helpful in the search for promising hydrogen storage materials.

Rights

Araujo, C.M., Scheicher, R.H., Jena, P., et al. On the structural and energetic properties of the hydrogen absorber Li2Mg(NH)2. Applied Physics Letters, 91, 091924 (2007). Copyright © 2007 AIP Publishing LLC.

Is Part Of

VCU Physics Publications