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Complex light metal hydrides possess many properties which make themattractive as a storage medium for hydrogen, but typically, catalysts arerequired to lower the hydrogen desorption temperature and to facilitatehydrogen uptake in the form of a reversible reaction. The overwhelming focus inthe search for catalysing agents has been on compounds containing titanium, butthe precise mechanism of their actions remains somewhat obscure. A recentexperiment has now shown that fullerenes (C$_{60}$) can also act as catalystfor both hydrogen uptake and release in lithium borohydride (LiBH$_4$). In aneffort to understand the involved mechanism, we have employed densityfunctional theory to carry out a detailed study of the interaction between thiscomplex metal hydride and the carbon nanomaterial. Considering a stepwisereduction of the hydrogen content in LiBH$_4$, we find that the presence ofC$_{60}$ can lead to a substantial reduction of the involved H-removalenergies. This effect is explained as a consequence of the interaction betweenthe BH$_x^-$ complex and the C$_{60}$ entity.

Theoretical study of C60 as catalyst for dehydrogenation in LiBH4