DFT modelling of methane oxidation with H2O2 over heterogeneous catalysts
DFT methods were used to study the mechanism of methane oxidation using H2O2 over a TiO2 supported Au and Fe-ZSM-5 catalyst to produce CH3OH. DFT+U was employed to improve the model of the oxide surface, framework and framework metal centre in CHA and MFI structures. The catalysts were modelled in V...
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Cardiff University
2012
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.567488 |