Identification of Metal-Organic Frameworks for CO2 Capture from Humid Flue Gas: Integrating Molecular Simulation, Machine Learning, and Experimental Synthesis.
Increasing global CO2 emissions are driving efforts to develop advanced carbon capture materials. Metal-organic frameworks (MOFs) show great promise as CO2 adsorbents, yet maintaining performance under humid flue gas conditions remains a major challenge. Herein, we present an integrated computational high-throughput sc...