K.H. was supported by General Motors Corporation, and A.J. by the U. S. Department of Energy (grant no. DE-FG02-07ER46434). We acknowledge use of the CNSI Computing Facility under NSF grant no. CHE-0321368 and NERSC resources supported by the DOE Office of Science under contract no. DE-AC02-05CH11231.
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Communication
The Particle-Size Dependence of the Activation Energy for Decomposition of Lithium Amide†
Article first published online: 5 JUL 2011
DOI: 10.1002/anie.201100810
Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Issue
Angewandte Chemie International Edition
Volume 50, Issue 43, pages 10170–10173, October 17, 2011
Additional Information
How to Cite
Hoang, K., Janotti, A. and Van de Walle, C. G. (2011), The Particle-Size Dependence of the Activation Energy for Decomposition of Lithium Amide. Angew. Chem. Int. Ed., 50: 10170–10173. doi: 10.1002/anie.201100810
- †
Publication History
- Issue published online: 11 OCT 2011
- Article first published online: 5 JUL 2011
- Manuscript Revised: 16 JUN 2011
- Manuscript Received: 31 JAN 2011
Funded by
- General Motors Corporation
- U. S. Department of Energy. Grant Number: DE-FG02-07ER46434
- Abstract
- Article
- References
- Cited By
Keywords:
- amides;
- dehydrogenation;
- hydrogen storage;
- kinetics;
- nanoparticles
A question of size: LiNH2 decomposes into Li2NH and NH3 through two competing mechanisms, one that involves the formation of native defects in the interior of the material (by a Frenkel pair mechanism) and the other at the surface (see picture; H red, Li gray, N blue). The prevailing mechanism and hence the activation energy thus depend on the surface-to-volume ratio, or the specific surface area, which changes with the particle size.