(505b) A Integrated Mechanism and Mathematical Modeling for Suppressing Gas Formation in Ru-Catalyzed Hydrogenolysis

The accumulation of plastic waste has led to a severe ecological crisis, exacerbated by inadequate waste management systems. To address plastic pollution, research on catalytic depolymerization has gained traction as a method to convert polyethylene into value-added materials, such as naphtha. However, limited research exists on the kinetic modeling of this process, which could reveal critical insights into its chemical and physical dynamics. This study proposes a stochastic mathematical model for the Ru-catalyzed depolymerization of HDPE, specifically via hydrogenolysis, where the metal-based mechanism facilitates C–C bond cleavage through alkane hydrogenation at a monofunctional metal site. Ru-based mechanisms have demonstrated potential for depolymerizing under mild conditions, though excessive depolymerization may produce gaseous byproducts, such as CH₄. The aim of this study is to establish a low-dimensional stochastic model for the hydrogenolysis process, utilizing kMC simulation to predict experimental outcomes accurately and optimize conditions. This research ultimately seeks to inform reactor design and optimization, focusing on parameters such as temperature, H₂ pressure, and Ru particle size.