(243g) Catalyst Deactivation By Additive Adsorption in Plastics Chemical Recycling

Additives improve the performance and processability of plastics but present a significant challenge to their chemical recycling due to catalyst deactivation. Quantifying the impact of additives on the chemical upcycling of plastics remains elusive, restricting catalyst design efforts. A major obstacle is the lack of information about how strongly these molecules, of varying sizes and functionalities, bind to the active sites of solid acids like zeolites. Because of the sheer number of additives and their complex chemical structures, compiling a comprehensive list of heats of adsorption is daunting. In this work, we leverage the structural similarities among additives with similar functionality and propose an efficient approach to computing heats of adsorption, and consequently desorption temperatures, in Brønsted acidic zeolites. We develop a group additivity model trained on DFT data of small molecules representative of the base chemical units in a broad range of additives.