Controlling selectivity of catalysts through the interaction of cobalt with promotors: Using computational modelling

Achieving net zero emissions will require multiple technologies to be developed and realised in the coming years. Fischer-Tropsch (FT) is one such technology, with emergent application in the conversion of waste into ultra clean fuels, leading to approximately 80% emission reductions over landfill. Over several years, an understanding of the Co-based FT catalyst has been developed, and the role of promotional additives has proven critical during synthesis, catalyst treatment, and FT synthesis; however, knowledge of how these promoters affect the chemistry remain poorly understood, with most progression to-date based on observation and hypothesis. Using state-of-the-art molecular modelling, this project aims to elucidate exactly how these additives impact catalyst formation and the subsequent application in FT synthesis, providing foundations to make more robust, sustainable and efficient catalysts.
The project will use a multiscale combination of first-principles density functional theory (DFT) and microkinetic simulations to investigate the chemistry of interest (interaction of Co and promoters with catalyst support; phases stability of CoOx/MOx during pre-catalyst reduction; selectivity of reaction products with changing Co catalyst structure)