Abstract
The dissociation of water molecule on molybdenum (Mo) doped fullerene is studied by using the density-functional theory. It is shown that C 20 with Mo dopant are very effective in the dissociation of water molecule. Calculations indicate that the dissociated barriers of 0.207 eV between the transition state (TS) and reactant are much lower than the value for the dissociation of bulk water.
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