To achieve net-zero emissions by 2030, the efficiency of fixed-bed catalytic reactors that convert CO2 into reusable fuel substances must be improved. Hitherto, numerical simulations considering chemical reactions, fluids, and temperature, treating the catalyst layer as a homogeneous body, have been utilized. These simulations have examined the impact of gas temperature and flow rate on reaction efficiency. Recently, coupled models that consider the 3D filling structure of pellet catalysts have been proposed for sensitivity analysis and optimization of the pellet size and shape. This paper introduces a case study on the construction of a simulation model for methanol synthesis and methane synthesis, as well as multi-objective optimization aiming both to deal with pressure loss and achieve reaction efficiency. © 2024 Kobe Steel Ltd. All rights reserved.