A density functional theory study of water-gas-shift reaction on Au/CeO₂ and Fisher-Tropsch synthesis
First-principles total energy calculations within the density functional theory. (DFT) framework were used to study chemical reactions on solid surfaces. At first, we fully tested our Ce pseudopotential for the SIESTA code. The atomic structures of gold supported on (111) and (11 0) surfaces of Ce02...
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Queen's University Belfast
2007
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.486053 |