Multiscale 3D CFD Modeling of CO2 Methanation over Ni/Al2O3 in a Lab-Scale Sabatier Fixed-Bed Reactor

A multiscale 3D CFD model of CO2 methanation over Ni/Al2O3 was developed in COMSOL Multiphysics 6.3 for a lab-scale isothermal fixed-bed Sabatier reactor and validated against published data. The multiscale approach integrated bulk convection–diffusion, fluid flow, and pressure distribution with intraparticle diffusion–reaction phenomena coupled with Langmuir–Hinshelwood–Hougen–Watson-based kinetics, thus solving mass-transfer limitations without empirical effectiveness factors. Model validation was carried out by (i) kinetics, (ii) reactor performance, and (iii) hydrodynamics. Simulation results showed strong diffusion-dominated species transport at the bed entrance that lessened downstream as partial pressures decreased and products accumulated, resulting in a diffusion-relieved regime near the outlet. Sensitivity studies identified 320–350 °C and up to 10 bar as favorable conditions for high CH4 yield. Additionally, slightly H2-rich feed accelerated approach to equilibrium, while lower flow rates achieved near-complete conversion within the first half of the reactor bed. Simulations were carried out in COMSOL Multiphysics 6.3 on a dual Intel Xeon Platinum 8168 (48 cores at 2.7 GHz) workstation with 512 GB RAM to solve a 12-million-element mesh. The developed framework identifies a practical operating window and quantifies the conversion–throughput trade-off with flow rate, guiding operating condition selection and providing a basis for process intensification and lab-to-pilot scale-up of CO2 methanation.