Document Type
Article
Original Publication Date
2007
Journal/Book/Conference Title
Applied Physics Letters
Volume
90
Issue
14
DOI of Original Publication
10.1063/1.2719244
Date of Submission
April 2015
Abstract
A fundamental understanding of the role of catalysts in improving the kinetics and thermodynamics of hydrogen sorption in NaAlH4 is the key for using this material in hydrogen storage. The authors present a systematic theoretical study of energies needed to desorb hydrogen in 3dtransition metal (Sc–Cu)-doped NaAlH4. They show that Cr and Fe atoms can be far more effective catalysts than Ti in desorbing hydrogen. The role of the 3d metal atoms in improving the thermodynamics of dehydrogenation is attributed to a significant shortening of the bond length with neighboring Al atoms.
Rights
Blomqvist, A., Araújo, C. M., Jena, P., et al. Dehydrogenation from 3d-transition-metal-doped NaAlH4: Prediction of catalysts. Applied Physics Letters, 90, 141904 (2007). Copyright © 2007 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.2719244