Heterogeneous catalytic oxidation : a theoretical study
Methane activation over molybdenum trioxide and gold catalysts supported on magnesium oxide were studied employing state of the art computational modelling. The localisation of electrons at a terminal oxygen point defect on MoO3(010) was well represented by DFT+U whereas conventional DFT failed to l...
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Cardiff University
2005
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.583678 |