Role of lithium vacancies in accelerating the dehydrogenation kinetics on a LiBH4(010) surface : an Ab initio study

Du, A.J., Smith, Sean.C., Yao, X.D., & Lu, G.Q. (2007) Role of lithium vacancies in accelerating the dehydrogenation kinetics on a LiBH4(010) surface : an Ab initio study. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 111(32), pp. 12124-12128.

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Abstract

In this work, ab initio density functional calculations were performed to explore the effect of surface lithium vacancies on the initial dehydrogenation kinetics of lithium borohydride. We found that some B−H bonds in neighboring BH4-1 complexes around the vacancy became elongated (weakened). The activation barriers for the recombination of H atoms to form H2 were decreased from 3.64 eV for the stoichiometrically complete LiBH4(010) surface to 1.53 and 0.23 eV in the presence of mono- and di-vacancies, respectively. Our results indicate that the creation of Li vacancies may play a critical role in accelerating the dehydrogenation kinetics of LiBH4.

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ID Code: 61155
Item Type: Journal Article
Refereed: Yes
Keywords: Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Hydrogen Storage Properties Total-energy Calculations Walled Carbon Nanotubes Augmented-wave Method Elastic Band Method Saddle-points Basis-set Ti 1st-principles Nanopar
DOI: 10.1021/jp074096w
ISSN: 1932-7447
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 08 Jul 2013 04:14
Last Modified: 29 Jul 2013 00:28

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