Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes

Abstract

Carbon capture is a priority strategy for reducing CO₂ emissions and mitigating climate change. Adsorption-based technologies offer significant potential to reduce imposed parasitic energy, and metal–organic frameworks (MOFs) are considered a promising class of adsorbents for this purpose. In this review, targeting carbon capture using MOFs, we explore materials screening approaches using material-level properties (e.g., CO₂ working capacity and CO₂/N₂ selectivity) and process-level performance indicators (e.g., CO₂ purity and energy consumption), with an emphasis on the incorporation of process-level considerations into screening workflows. We also highlight recent advancements of data-driven property and process models in accelerating large-scale materials screening. Next, we review diverse materials design approaches, shifting from open-loop exhaustive search to closed-loop targeted discovery. Finally, we discuss the challenges associated with experimental databases, active materials discovery, and simultaneous material and process design, with perspectives proposed to accelerate the materials discovery for industrial carbon capture applications.