Theoretical study of C60 as catalyst for dehydrogenation in LiBH4
  Complex light metal hydrides possess many properties which make them attractive as a storage medium for hydrogen, but typically, catalysts are required to lower the hydrogen desorption temperature and to facilitate hydrogen uptake in the form of a reversible reaction. The overwhelming focus in the search for catalysing agents has been on compounds containing titanium, but the precise mechanism of their actions remains somewhat obscure. A recent experiment has now shown that fullerenes (C$_{60}$) can also act as catalyst for both hydrogen uptake and release in lithium borohydride (LiBH$_4$). In an effort to understand the involved mechanism, we have employed density functional theory to carry out a detailed study of the interaction between this complex metal hydride and the carbon nanomaterial. Considering a stepwise reduction of the hydrogen content in LiBH$_4$, we find that the presence of C$_{60}$ can lead to a substantial reduction of the involved H-removal energies. This effect is explained as a consequence of the interaction between the BH$_x^-$ complex and the C$_{60}$ entity. 
Ralph H. Scheicher, Sa Li, C. Moyses Araujo, Andreas Blomqvist, Rajeev   Ahuja and Puru Jena
cond-mat.mtrl-sci cond-mat.mes-hall