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.