Cost-effective CO2 capture based on in silico screening of zeolites and process optimization

A hierarchical computational approach is introduced that combines materials screening with process optimization. This approach leads to novel materials for cost-effective CO2 capture. Zeolites are screened using shape, size, and adsorption selectivities. Next, process optimization is introduced to generate a rank-ordered list based on total cost of capture and compression. We not only select the most cost-effective materials, but we also attain the optimal process conditions while satisfying purity, recovery, and other process constraints. The top ten zeolites (AHT, NAB, MVY, ABW, AWO, WEI, VNI, TON, OFF and ITW) can capture and compress CO2 to 150 bar from a mixture of 14% CO2 and 86% N-2 at less than $30 per ton of CO2 captured. Several zeolites have moderate selectivities, yet they cost-effectively capture CO2 with 90% purity and 90% recovery using a 4-step adsorption process. Such nonintuitive selection demonstrates the necessity of combining materials-centric and process-centric viewpoints.