title: A precursor state for formation of TiAl3 complex in reversible hydrogen desorption/adsorption from Ti-doped NaAlH4.
abstract: The structure of a TiAl3Hx 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.
authors.affiliation: Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901, USA.
authors.forename: Jianjun
authors.initials: J
authors.lastname: Liu
authors.forename: Qingfeng
authors.initials: Q
authors.lastname: Ge