Tuning Zeolite Catalysts using Organic Additives - Molecular Modelling Studies

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Achieving net zero emissions will require multiple technologies to be developed and realised in the coming years, including new chemical processes. Zeolites are important materials used in industry as catalysts and adsorbents in the processing of renewables, chemicals, oil and gas. The unique behaviour of zeolites stems from their microporous structure; however, the structure is often bespoke to the application in hand, and the environment of the catalytic active site cannot be fine-tuned due to the relatively inflexible nature of the reaction cavity. Using state-of-the-art molecular modelling, this project aims to understand how organic additives can be used to selectively poison unselective reaction sites in zeolite catalysts for ethanol dehydration to ethylene. The project will use a combination of static and dynamic first principles density functional theory (DFT) simulations to investigate molecular diffusivity in the zeolite catalysts, and the subsequent formation from ethanol of ethylene, diethyl ether, ethane and acetaldehyde.