Multiscale, Techno-economic Evaluation of Isoreticular Series of CALF-20 for Biogas Upgrading using a Pressure/Vacuum Swing Adsorption (PVSA) Process

Abstract

Cyclic swing adsorption processes, such as pressure/vacuum swing adsorption (PVSA), is a promising technology for upgrading biogas by separating carbon dioxide (CO2) from methane (CH4). The rational design of adsorbent materials with tailored properties is important for deployment of high-performance PVSA technology. Metal–organic frameworks (MOFs), particularly the CALF-20 isoreticular series, have attracted interest due to their high CO2 selectivity, thermal and water stability. In this study, we report a multiscale assessment of CALF-20 and its isoreticular five derivatives by integrating molecular simulations with PVSA process optimization and techno-economic analysis. Structural and adsorption characteristics were calculated and employed to assess how each material performs in terms of energy efficiency and cost. The analysis revealed distinct differences in cost performance among the CALF-20 series, with CALF-20 showing the most favorable economics. This study demonstrates that the integrated molecular-process optimization framework can effectively guide the search for adsorbent materials for biogas upgrading.