Complex metal hydrides

Primarily using density functional theory calculations, we are studying the mechanism of catalysis of titanium in hydrogen storage systems.  Complex metal hydrides such as NaAlH4, LiBH4 and Ca(BH4)2 contain a high density of hydrogen which can be released on heating for use as a fuel.  Various catalysts such as titanium can be added to these materials to make them release the hydrogen more easily, and then readsorb hydrogen gas in situ to reform the hydrogen-charged material.  No-one knows how titanium does this.  We are working to discover how titanium works in this system, and why many other dopants do not work nearly as well.

Updated:  11 December 2018/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC