First principle study of hydrogenation of MgB2 : an important step toward reversible hydrogen storage in the coupled LiBH4/MgH2 system

Du, A. J., Smith, Sean C., Yao, X. D., Sun, C. H., Li, L., & Lu, G. Q. (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), pp. 4388-4391.

View at publisher

Abstract

Recent experiments [F. E. Pinkerton, M. S. Meyer, G. P. 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 H2 are 0.49 and 0.58 eV for the B and Mg-terminated MgB2(0001) surface, respectively. This implies that the dissociation kinetics of H2 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.

Impact and interest:

6 citations in Scopus
Search Google Scholar™
6 citations in Web of Science®

Citation counts are sourced monthly from Scopus and Web of Science® citation databases.

These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.

Citations counts from the Google Scholar™ indexing service can be viewed at the linked Google Scholar™ search.

ID Code: 61144
Item Type: Journal Article
Refereed: Yes
Keywords: AB INITIO DFT CALCULATION; HYDROGEN STORAGE; COMPLEX HYDRIDE; DISSOCIATION; SURFACE DIFFUSION
DOI: 10.1166/jnn.2009.M65
ISSN: 1533-4880
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 08 Jul 2013 04:32
Last Modified: 23 Jul 2013 05:34

Export: EndNote | Dublin Core | BibTeX

Repository Staff Only: item control page