Accelerated Discovery of Metal-Organic Frameworks for CO₂ Capture by Artificial Intelligence

The existence of a very large number of porous materials is a great opportunity to develop innovative technologies for carbon dioxide (CO₂) capture to address the climate change problem. On the other hand, identifying the most promising adsorbent and membrane candidates using iterative experimental testing and brute-force computer simulations is very challenging due to the enormous number and variety of porous materials. Artificial intelligence (AI) has recently been integrated into molecular modeling of porous materials, specifically metal-organic frameworks (MOFs), to accelerate the design and discovery of high-performing adsorbents and membranes for CO₂ adsorption and separation. In this perspective, we highlight the pioneering works in which AI, molecular simulations, and experiments have been combined to produce exceptional MOFs and MOF-based composites that outperform traditional porous materials in CO₂ capture. We outline the future directions by discussing the current opportunities and challenges in the field of harnessing experiments, theory, and AI for accelerated discovery of porous materials for CO₂ capture.