Novel methodology for targeting the optimal reactor and operating parameters based on the chemical system’s overall performance within catalyst lifecycle

•A systematic method is proposed for targeting the optimal reactor type and catalyst service life.•The coupled analysis of reactions, catalyst deactivation, and mass/energy balance are performed.•Relations between reactor performance, operating parameters, and running time are clarified.•The influence of reactor fluctuation on its downstream system is explored to target the lowest cost.•The method is efficient and can guide reactor selection and catalyst regeneration. Catalyst deactivation affects chemical system performance and reactor operation. A systematic method is proposed for targeting the optimal reactor, operating parameters, system performance, and catalyst service life, considering the catalyst deactivation. Relations between reactor performance, operating parameters, and running time are clarified based on the coupling analysis of the reactions, catalyst deactivation kinetics, and mass/energy balance. The influence of reactor fluctuation on energy cost and product output is explored by topological analysis, pinch analysis, and algebraic reasoning. A reactor-separator-heat exchanger network coupling frame is established to predict system performance and guide the reactor selection, catalyst regeneration, and system adjustments. The proposed method is intuitive and efficient and can be applied in the preparatory/operation stage. For the studied benzene hydrogenation process, the Plug Flow Reactor is suitable; the catalyst’s optimal service life is 2.08 y, achieving 4.4 % and 4.8 % decreases in annual cost and energy demand/carbon emission by real-time adjustments.