Document Type
Article
Original Publication Date
2005
Journal/Book/Conference Title
Applied Physics Letters
Volume
86
Issue
25
DOI of Original Publication
10.1063/1.1953882
Date of Submission
April 2015
Abstract
The role of Ti in improving the thermodynamics of hydrogen desorption in crystalline sodium alanate (NaAlH4) has been investigated by using the density functional theory. The total energy calculations reveal that Ti prefers to occupy the Na site over that of the Al site when the atomic energies are used as the reference. However, the use of the cohesive energies of Al,Na, and Ti leads to the Al site being the least unfavorable one. Irrespective of whether Ti occupies the Na or the Al site, the energy necessary to remove a hydrogen atom from Ti substituted sodium alanate is significantly lowered from that of the pure alanate. The understanding gained here may help in designing hydrogen storagematerials suitable for industrial applications.
Rights
Araújo, C.M., Ahuja, R., Guillén, J.M.O., et al. Role of titanium in hydrogen desorption in crystalline sodium alanate. Applied Physics Letters, 86, 251913 (2005). Copyright © 2005 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.1953882