Enhancing the photocatalytic upcycling of polystyrene to benzoic acid: a combined computational-experimental approach for acridinium catalyst design.

Converting polystyrene into value-added oxygenated aromatic compounds is an attractive end-of-life upcycling strategy. However, identification of appropriate catalysts often involves laborious and time-consuming empirical screening. Herein, after demonstrating the feasibility of using acridinium salts for upcycling polystyrene into benzoic acid by photoredox catalysis for the first time, we applied low-cost descriptor-based combinatorial in silico screening to predict the photocatalytic performance of a family of potential candidates. Through this approach, we identified a non-intuitive fluorinated acridinium catalyst that outperforms other candidates for converting polystyrene to benzoic acid in useful yields at low catalyst loadings (≤5 mol%). In addition, this catalyst also proved effective with real-life polystyrene waste containing dyes and additives. Our study underscores the potential of computer-aided catalyst design for valorizing polymeric waste into essential chemical feedstock for a more sustainable future.