NaAlH 4 doped with ∼ 2% titanium is a promising hydrogen storage material. Two of the most probable mechanisms of Ti assisted hydrogen storage, e.g., the replacement of Na by Ti on the surfaces and formation of a Ti-Al alloy, were studied. The intermediate perovskite phase, Na 3AlH 6, was less reactive compared to the end product of the hydrogen desorption cycle, NaH and Al. The NaH surface doped with Ti promoted exothermic dissociative absorption of molecular hydrogen. The use of density functional theory in unraveling the myriad correlations between electronic structure, oxidation state, defects and hydrogen storage efficiency would be discussed. This is an abstract of a paper presented at the 228th ACS National Meeting (Philadelphia, PA 8/22-26/2004).
ASJC Scopus subject areas
- Chemical Engineering(all)