A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH4

Santanu Chaudhuri; James T. Muckerman

A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH₄

Brookhaven National Laboratory

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

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 NaAlU₄ 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.

Original language	English
Title of host publication	Materials and Technology for Hydrogen Storage and Generation
Pages	8-14
Number of pages	7
Publication status	Published - Dec 1 2005
Event	2005 MRS Spring Meeting - San Francisco, CA, United States Duration: Mar 28 2005 → Apr 1 2005

Publication series

Name	Materials Research Society Symposium Proceedings
Volume	884
ISSN (Print)	0272-9172

Other

Other	2005 MRS Spring Meeting
Country	United States
City	San Francisco, CA
Period	3/28/05 → 4/1/05

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

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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. / Chaudhuri, Santanu; Muckerman, James T.

Materials and Technology for Hydrogen Storage and Generation. 2005. p. 8-14 (Materials Research Society Symposium Proceedings; Vol. 884).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Chaudhuri, S & Muckerman, JT 2005, A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH₄. in Materials and Technology for Hydrogen Storage and Generation. Materials Research Society Symposium Proceedings, vol. 884, pp. 8-14, 2005 MRS Spring Meeting, San Francisco, CA, United States, 3/28/05.

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