A key focus is on catalytic hydrogenolysis, where we employ kinetic Monte Carlo (kMC) simulations to model the reaction pathways at the molecular level. This approach captures the stochastic nature of bond-breaking and product formation, linking catalyst surface dynamics with macroscopic performance metrics such as selectivity, yield, and conversion. By bridging fundamental reaction kinetics with process-scale modeling, we identify optimal conditions and catalyst designs for efficient depolymerization.