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

Comments

Originally published at http://dx.doi.org/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

Download

Included in

Physics Commons

Share

COinS