Abstract
Complex light metal hydrides possess many properties which make them attractive as astorage medium for hydrogen, but typically catalysts are required to lower the hydrogendesorption temperature and to facilitate hydrogen uptake in the form of a reversiblereaction. The overwhelming focus in the search for catalysing agents has beenon compounds containing titanium, but the precise mechanism of their actionsremains somewhat obscure. A recent experiment has now shown that fullerenes(C60) can also act as catalysts for both hydrogen uptake and release in lithium borohydride(LiBH4). In an effort to understand the involved mechanism, we have employed density functionaltheory to carry out a detailed study of the interaction between this complex metal hydrideand the carbon nanomaterial. Considering a stepwise reduction of the hydrogen content inLiBH4, we find thatthe presence of C60 can lead to a substantial reduction of the involved H-removal energies.This effect is explained as a consequence of the interaction between theBHx − complexand the C60 entity.
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