Cost-effective CO sub(2) capture based on in silicoscreening 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 CO sub(2) capture. Zeolites are screened using shape, size, and adsorption selectivities. Next, process optimization is introduce...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2013-09, Vol.15 (40), p.17601-17618
Main Authors: Hasan, MMFaruque, First, Eric L, Floudas, Christodoulos A
Format: Article
Language:English
Subjects:
Adsorption
Carbon capture and storage
Carbon dioxide
Materials selection
Optimization
Purity
Selectivity
Zeolites
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Summary:A hierarchical computational approach is introduced that combines materials screening with process optimization. This approach leads to novel materials for cost-effective CO sub(2) 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 CO sub(2) to 150 bar from a mixture of 14% CO sub(2) and 86% N sub(2) at less than $30 per ton of CO sub(2) captured. Several zeolites have moderate selectivities, yet they cost-effectively capture CO sub(2) 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp53627k