Density functional theory and pseudopotential method were employed to investigate one water molecule decomposition on perfect TiO2 rutile(110) *** we build up a surface,which is large enough to simulate this reaction ...
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Density functional theory and pseudopotential method were employed to investigate one water molecule decomposition on perfect TiO2 rutile(110) *** we build up a surface,which is large enough to simulate this reaction as under the real *** we put a water molecule on the top of one five-fold-coordinate Ti atom on the surface as the reactant;we put two OH radicals at the corresponding position of the surface as the *** last we simulate the reaction from the reactant to the product to get the reaction free energy,which is about 15.562 kJ/*** free energy can fit well with the experimental results.
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