First Principle Study of Hydrogenation of MgB2: An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH4/MgH2 System

Du, AJ, Smith, SC, Yao, XD, Sun, CH, Li, L and Lu, GQ (2009) First Principle Study of Hydrogenation of MgB2: An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH4/MgH2 System. Journal of Nanoscience and Nanotechnology, 9 7: 4388-4391. doi:10.1166/jnn.2009.M65


Author Du, AJ
Smith, SC
Yao, XD
Sun, CH
Li, L
Lu, GQ
Title First Principle Study of Hydrogenation of MgB2: An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH4/MgH2 System
Journal name Journal of Nanoscience and Nanotechnology   Check publisher's open access policy
ISSN 1533-4880
Publication date 2009-01-01
Sub-type Article (original research)
DOI 10.1166/jnn.2009.M65
Volume 9
Issue 7
Start page 4388
End page 4391
Total pages 4
Place of publication Univ Cambridge, Robinson Coll, Cambridge, ENGLAND
Collection year 2010
Language eng
Subject C1
Abstract Recent experiments [F E. Pinkerton, M. S. Meyer, G. R Meisner, M. P. Balogh, and J. J. Vajo, J. Phys. Chem. C 111, 12881 (2007) and J. J. Vajo and G. L. Olson, Scripta Mater, 56, 829 (2007)] demonstrated that the recycling of hydrogen in the coupled LiBH4/MgH2 system is fully reversible. The rehydrogenation of MgB2 is an important step toward the reversibility. By using ab initio density functional theory calculations, we found that the activation barrier for the dissociation of H-2 are 0.49 and 0.58 eV for the B and Mg-terminated MgB2(0001) surface, respectively. This implies that the dissociation kinetics of H-2 on a MgB2(0001) surface should be greatly improved compared to that in pure Mg materials. Additionally, the diffusion of dissociated H atom on the Mg-terminated MgB2(0001) surface is almost barrier-less. Our results shed light on the experimentally-observed reversibility and improved kinetics for the coupled LiBH4/MgH2 system.
Keyword Ab Initio DFT Calculation
Hydrogen Storage
Complex Hydride
Dissociation
Surface Diffusion
Q-Index Code C1
Q-Index Status Confirmed Code
Additional Notes Published in Journal of Nanoscience and Nanotechnology

 
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Created: Thu, 22 Apr 2010, 23:57:54 EST by Sharon Paterson on behalf of Aust Institute for Bioengineering & Nanotechnology