Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3469813
Keywords
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Funding
- RPI start-up funds
- American Chemical Society [48623-AC6]
- National Natural Science Foundation of China [20876132]
- National Natural Science Foundation of Zhejiang Province, China [Y4080131]
- BES, U.S. DOE at ORNL [DE-FG02-98ER14847, DE-AC05-00OR22725]
- UT-Battelle, LLC
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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 Ti/C-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. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3469813]
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