A precursor state for formation of TiAl3 complex in reversible hydrogen desorption/adsorption from Ti-doped NaAlH4

Jianjun Liu; Qingfeng Ge

doi:10.1039/B600679E

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A precursor state for formation of TiAl₃ complex in reversible hydrogen desorption/adsorption from Ti-doped NaAlH₄†

Jianjun Liu^a and Qingfeng Ge*^a

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* Corresponding authors

^a Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, USA
E-mail: qge@chem.siu.edu
Fax: 1-618-453-6408
Tel: 1-618-453-6406

Abstract

The structure of a TiAl₃H_x complex for the formation of a TiAl₃ binary phase that could play important roles in the reversible de-/hydrogenation of Ti-doped NaAlH₄ has been identified on the basis of first principles density functional theory studies.

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Supplementary files

A figure showing GGA-relaxed structures and binding energies of Ti-doped NaAlH ₄(001) with Ti in different positions PDF (155K)

Article information

DOI: https://doi.org/10.1039/B600679E
Article type: Communication
Submitted: 18 Jan 2006
Accepted: 16 Mar 2006
First published: 28 Mar 2006

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Chem. Commun., 2006, 1822-1824

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A precursor state for formation of TiAl₃ complex in reversible hydrogen desorption/adsorption from Ti-doped NaAlH₄

J. Liu and Q. Ge, Chem. Commun., 2006, 1822 DOI: 10.1039/B600679E

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