Led by Dr. Alexander O’Malley (University of Bath)
The zeolite catalysed Alcohol-to-jet (ATJ) process offers a viable route to reducing lifecycle emissions of aviation fuel production through converting renewable alcohols into kerosene-range hydrocarbons compatible with existing aircraft and fuel infrastructure.
The initial stages of ATJ synthesis involve alcohol dehydration and olefin oligomerisation, with the dehydration step particularly sensitive to competitive molecular behaviours within zeolite pores. Alcohols, olefins and water compete for Brønsted acid sites, and their adsorption strengths and mobilities determine site occupancy and reaction pathways, while site density and pore topology govern molecular access and diffusion, influencing selectivity and catalyst stability. Despite its importance, this competitive adsorption and transport in confined pores remain poorly understood.
This project therefore focuses on these early stages, examining how alcohols and early olefin intermediates behave within zeolite pores when competing for active sites and diffusing through the pore networks, and how differences in adsorption strength and mobility relate to catalytic performance under realistic conditions. Particular attention is given to water formed during dehydration, and how its co-adsorption affects the molecular behaviour of reactants and intermediates. By integrating experimental and theoretical approaches, the project directly links molecular-scale behaviour to catalytic properties in ATJ systems.
A key strength of the programme is its integrated experimental/computational approach. Catalytic benchmarking and in situ FTIR spectroscopy at the Catalysis Hub (Harwell) will probe competitive adsorption to acid-sites, while periodic DFT and molecular dynamics simulations quantify adsorption energetics and diffusivity at the molecular scale - an approach that embodies the Hub’s Sustainability, Advanced Characterisation, and Digital Chemistry themes.
Led by a former Hub PhD student and delivered through collaboration between Bath and Manchester, the project also provides strong, multidisciplinary PDRA training and lays the foundation for future facility-based studies and industrial engagement in sustainable aviation fuel technologies.
