Numerical Modelling of Carbon Dioxide Adsorption in Dual Function Materials: An CFD approach

Integrated Carbon Capture and Conversion (ICCC) technologies offer an efficient alternative to conventional Carbon Capture, Utilization, and Storage (CCUS) methods by simultaneously capturing and converting CO2 into value-added chemicals. Dual-function materials (DFMs) are particularly promising due to their capability to integrate adsorption and catalysis in a single step, thereby reducing both energy consumption and associated costs. This study models the dynamic behavior of CO2 adsorption within a laboratory-scale packed-bed reactor employing DFMs. The mathematical model incorporates momentum, mass, and heat transfer equations, implemented using COMSOL Multiphysics v5.6, and evaluates various axial dispersion models (ADMs) and mass transfer coefficients (MTCs). The results indicate that the Rastegar-Gu ADM, combined with an MTC of 8.3 � 10-2 s-1, provides the most accurate representation of breakthrough and saturation times, as well as the total quantity adsorbed. Furthermore, relative errors associated with this model are consistently lower than those observed in alternative models. These findings offer valuable insights for the scaling-up of ICCC technologies, underscoring the significance of precise Computational Fluid Dynamics (CFD) simulations in advancing sustainable CO2 capture and conversion solutions.