A precursor state for formation of TiAl3 complex in reversible hydrogen desorption/adsorption from Ti-doped NaAlH4.
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.
Liu
Jianjun
J
Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901, USA.
Ge
Qingfeng
Q