AnMO Study on Methane Activation over Tetrahedral WO4
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Abstract
By using ab initio DFT method, the metal species formed over the silica surface on Na-W-Mn/SiO 2are optimized, the electronic structure of the catalyst and the activation process of methane is studied. The silica support in the catalyst exists as α-cristobalite and its (111) face exposes preferentially to the surface. Over the surface of α-cristobalite, tungsten existed as monografted tetrahedral \ at the optimal loading amount, and manganese exists in monografted sites or oxide clusters...
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