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 g...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2013-10, Vol.15 (40), p.17601-17618
Main Authors: FARUQUE HASAN, M. M, FIRST, Eric L, FLOUDAS, Christodoulos A
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Ion-exchange
Surface physical chemistry
Zeolites: preparations and properties
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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% N2 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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp53627k