In the US natural gas is abundant reserves but there is still a need for affordable liquid transportation fuels. The Fischer-Tropsch is a widely used chemical process to convert gas to synthetic fuel. The main drag back of Fischer-Tropsch it the large product distribution that requires expensive post processing to produce high quality transportation fuel. Traditional Fischer-Tropsch uses CO and H2 from oil refineries as reactants but with processing can also use CO2 and CH4 utilization as carbon source making. The Fischer-Tropsch is a multi-step chemical process and to narrow down the possible rate determining step we develop a microkinetic model combining experimental data and previously published results. Using the degree of rate control for optimized CO utilization and minimized CH4 production we determine the critical reaction steps controlling the overall reaction rate. Using DFT we study the reaction mechanism on different Co surfaces and surface defect. For both CO utilization and CH4 production the CO activation and the initial carbon chain growth steps were found to be the most critical the rate determining steps.

DFT study of the rate determining steps of carbon chain growth on Co

249th National Meeting (2015)

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