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The adsorptions of H 2 on metallocarbohedrene Ti 8 C 12 , and nanocrystal Ti 14 C 13 are studied using first-principles calculations. The Ti atoms serve as catalyst to mediate the dissociation of H 2 to form carbon hydrides, which otherwise would not form. Ti atoms on the surface of the nanocarbides are capable of coordinating with multiple dihydrogen...
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