Multiscale investigations of polymer hydrocracking on bifunctional catalysts for plastic waste valorisation

Plastic waste is becoming increasingly problematic due to its rapid accumulation and inefficient recycling. Most plastic waste is mismanaged, posing significant environmental and health risks. There is an urgent need for effective plastic waste upcycling to mitigate its harmful impacts, foster sustainability and a greener future. This goal is envisioned by the European Green Deal. Bifunctional catalytic hydrocracking is a promising technique in scope of chemical upcycling, which can selectively convert polyolefin waste into value-added products like fuels. However, challenges remain in high economic cost of noble-metal catalysts and lack of scalable industrial applications, preventing this technique from practical implementation. The core objective is to deepen mechanistic understanding and promote practical application of non-noble-metal-based bifunctional catalytic hydrocracking, enabled by advanced computational methods. This will be achieved by developing a multiscale computational framework, spanning atomistic to process-level investigations. Two parallel catalytic models of metal surfaces and zeolite pores will be established to simulate a state-of-the-art hydrocracking system using nickel-supported ZSM-5 zeolite. Reaction profiles and complete thermodynamics at the atomic and molecular scale will be generated. Hierarchical insights from first-principles calculations will be used to develop a kinetic model, and then the activity, selectivity, stability, and yield of the bifunctional hydrocracking process will be predicted under relevant reaction conditions. To deliver this, density functional theory, machine learning, and kinetic Monte Carlo methods will be integrated into the workflow. The methodology will be validated by pioneering studies and experimental analyses from project collaborators. The project’s outcomes will address challenges in plastic waste valorisation, providing guidance to experimentalists and engineers working in plastic upcycling.