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|Title:||Mechanistic Study of Fischer-Tropsch Synthesis for Clean Fuel Production||Authors:||ZHUO MINGKUN||Keywords:||Fischer-Tropsch synthesis, Density functional theory, CO coverage, CO insertion mechanism, Coverage effects, Reaction path analysis||Issue Date:||8-Jan-2013||Citation:||ZHUO MINGKUN (2013-01-08). Mechanistic Study of Fischer-Tropsch Synthesis for Clean Fuel Production. ScholarBank@NUS Repository.||Abstract:||Fischer-Tropsch (FT) synthesis converts CO and H2 gas to long chain hydrocarbons. It is seen as a promising route to produce clean fuels from a wide range of hydrocarbon resources. Despite numerous efforts to elucidate the reaction mechanism and the active site requirements for this complex catalytic reaction, the detailed sequence of C?O bond scission and C?C bond formation steps, as well as the nature of active sites, remains unclear. In this study, Density functional theory (DFT) has been applied to unravel the FT synthesis mechanism over cobalt catalysts and to determine realistic surface coverage of CO under FT conditions. CO was found to form several stable configurations on cobalt terraces and CO insertion into surface RCH groups was discovered to provide a kinetically favorable step and a propagation mechanism via CO insertion is proposed.||URI:||http://scholarbank.nus.edu.sg/handle/10635/48351|
|Appears in Collections:||Ph.D Theses (Open)|
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