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A Density Functional Theory Study of the Catalytic role of Ti atoms in Reversible Hydrogen Storage in the Complex Metal Hydride, NaAlH4

Published online by Cambridge University Press:  15 February 2011

Santanu Chaudhuri  and
James T Muckerman
Santanu Chaudhuri
Affiliation:
Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973, U.S.A.
James T Muckerman
Affiliation:
Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973, U.S.A.
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Abstract

Presence of ∼2-4 % Ti is critical for reversible hydrogenation/rehydrogenation in NaAlH4. We have investigated the probable catalytic role of Ti in this complex multi-step process. The present part of our study concentrates on the rehydrogenation reaction, i.e., the reverse reaction that forms NaAlH4 from its constituent binary hydrides. First principles calculations using density functional theory (DFT) show that a particular arrangement of Ti atoms on the surface of Al metal promotes the chemisorption of molecular hydrogen. We also present comparisons with existing experimental data (EXAFS and TEM) to support the existence of such an arrangement on the surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 884: Symposium GG – Materials and Technology for Hydrogen Storage and Generation , 2005 , GG2.1
Copyright
Copyright © Materials Research Society 2005

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