Multiscale understanding of biomass derivative behaviour in traditional and modified zeolite cracking catalysts

The project aims to understand the behaviour of renewable biomass derivatives in zeolite catalysts currently employed in the cracking of crude oil, allowing current petrochemical refinery infrastructure to be employed for the more sustainable production of high-value chemicals.
Zeolite catalysts with different framework structures and compositions (pore size, topology, acid site concentration etc.) will be assessed, along with those which have undergone synthetic/post-synthetic treatment to encourage diffusion of bulkier species through the catalyst. These catalysts will be contributed by commercial partners Zeopore where molecular transport studies will take place as to be aligned with their interests.
The chemistry-led component of the project will combine experimental and simulation techniques to focus on probing the molecular scale adsorption interactions of biomass derivatives with the catalyst active site/mesopore walls, complemented by quantum mechanical calculations, experiments probing nanoscale diffusion through the catalyst micropores of the confined species combined with classical molecular dynamics simulations, and further catalyst characterisation at the UK Catalysis Hub.
The chemical engineering-led component will be overseen by Dr. Alfred Hill (second supervisor) and will focus on the larger scale mass transport limitations and catalytic properties of promising zeolite catalysts and commercial hierarchical micro-/mesoporous samples, correlating these properties with the molecular behaviours observed in the chemistry-led component. These studies will include kinetic studies of catalyst candidates to determine activities and selectivities towards desired products. Carry out scale-up studies of the most promising modified zeolite catalysts to focus on mass transfer in the reactor system. We will test the effects of both the catalyst and the reactor on catalysis efficiency.
The application and benefits of this work comes from contributing to work in the context of being able to use existing infrastructure in a more environmentally friendly way by changing the feedstock from crude oil to biomass, which will also reduce start-up costs.
Technoeconomic analyses (TEA) along with environmental impact assessments (EIA) and potentially LCA analysis related to the adoption of specific lignocellulosic biomass feedstocks and the production of hierarchical catalysts will form the systems thinking component of the project, which satisfies the values of the funding provided by the EPSRC.