Complex metal hydrides

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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:  27 September 2017/Responsible Officer:  Director, RSC/Page Contact:  Web Admin, RSC