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The promotion effect of O2 on the dissociative adsorption of H2O to UO2 surface is studied by first-principles method within generalized gradient approximation formalism corrected by on-site Coulomb interaction. Investigations on all UO2 low index surfaces indicate that U-terminate (001) surface is the highest energy surface. For the adsorption of O2 and H2O on the U-terminate UO2(001) surface, all...
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