Accurately predicting the activity and selectivity of heterogeneous catalysts for converting natural gas to liquid transportation fuels
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Qatar's abundant natural gas resources have made it a world center for gas-to-liquid (GTL) refinery processes, which convert natural gas into high-value liquid transportation fuels. Continued progress in GTL processes rests on the development of more active and selective catalysts for each stage of the conversion, as well as new catalysts for syntheses of valuable light olefins from natural gas. Fundamental understanding of such catalysts requires experimental and computational studies of the adsorption and reaction of GTL intermediates on catalyst surfaces. Over the last three years, work conducted in the Principal Investigators' research groups and funded by the Qatar National Research Foundation has led to the development of new electronic structure approximations to more accurately model reactions on catalyst surfaces. We propose to apply these new tools to basic research in natural gas conversion. We will treat four specific problems in the Fischer-Tropsch process, a standard GTL method currently in use at Qatar's ORXZ and Pearl GTL plants. Success will give improved quantitative understanding of the FT mechanism, new proposals for improved catalyst "promoters", and insights into selective synthesis of light olefins. These ultimately offer to expand the global market for natural gas. We propose to apply insights from our previous work to the central reactions of Qatar's gas-to-liquid industry: the catalytic formation of liquid hydrocarbons from methane-derived synthesis gas (Fischer-Tropsch process) Fundamental insights into the Fischer-Tropsch process over promoted cobalt catalysts could ultimately yield insights into improved catalysts, as well as industrial syntheses of value-added light olefins from natural gas. We will apply the modern electronic structure methods from our previous work to four specific outstanding issues in the Fischer-Tropsch reaction. We will reevaluate new mechanistic proposals for the initial dissociation of carbon monoxide, proposals that are largely motivated by calculations with older electronic structure methods.........