Vacancy mediated desorption of hydrogen from a sodium alanate surface : An ab initio spin-polarized study

Du, A. J., Smith, Sean C., & Lu, G. Q. (2007) Vacancy mediated desorption of hydrogen from a sodium alanate surface : An ab initio spin-polarized study. Applied Physics Letters, 90, pp. 1431191-1431193.

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Ab initio spin-polarized density functional theory calculations are performed to explore the effect of single Na vacancy on NaAlH4(001) surface on the initial dehydrogenation kinetics. The authors found that two Al–H bond lengths become elongated and weakened due to the presence of a Na vacancy on the NaAlH4(001) surface. Spontaneous recombination from the surface to form molecular hydrogen is observed in the spin-polarized ab initio molecular dynamics simulation. The authors’ results indicate that surface Na vacancies play a critical role in accelerating the dehydrogenation kinetics in sodium alanate. The understanding gained here will aid in the rational design and development of complex hydride materials for hydrogen storage

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10 citations in Scopus
8 citations in Web of Science®
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ID Code: 61157
Item Type: Journal Article
Refereed: Yes
Keywords: desorption, hydrogen, sodium alanate
DOI: 10.1063/1.2721127
ISSN: 1077-3118
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2007 American Institute of Physics
Deposited On: 08 Jul 2013 03:46
Last Modified: 29 Jul 2013 00:44

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