Dissociation of water over Ti-decorated C60

Using first-principles calculations we have studied the reactions of water over Ti-decorated C(60) in order to assess the possibility of using this system as a catalyst for water dissociation. Our results show that a single water molecule dissociates exothermically with a small energy barrier on a single Ti atom adsorbed on C(60). After dissociation, both H(+) and OH(-) ions bind strongly to the Ti atom, which serves as an effective reactive center that facilitates further water splitting. When a second water molecule is introduced, we observe the formation of a hydrogen molecule with a comparably small activation barrier. When the coverage of Ti on C(60) is increased, the formation of Ti dimer does not change the catalytic effect of TiC(60) complex very much. Our results provide fundamental insights into the mechanisms of water dissociation on such a prototypical nanostructure and suggest that Ti-decorated C(60) could be exploited as a catalyst for water splitting to generate hydrogen.