Journal
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
Volume 7, Issue 13, Pages 11529-11539Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acssuschemeng.9b01418
Keywords
Carbon dioxide; Adsorption; Molecular simulation; Pressure swing adsorption; Multiscale modeling
Categories
Funding
- National Science Foundation [CBET-1604890]
- Office of the Provost [p20777]
- Office for Research [p20777]
- Northwestern University Information Technology [p20777]
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - the Ministry of Education [NRF-2016R1D1A1B03934484]
- National Institute of Supercomputing and Network/Korea Institute of Science and Technology Information [KSC-2016-S1-0022]
- Austrian Science Fund (FWF) [P20777] Funding Source: Austrian Science Fund (FWF)
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Molecular simulations are combined with macroscopic pressure swing adsorption (PSA) modeling and process optimization to screen similar to 2900 metal-organic frameworks (MOFs) for their suitability in separating CO2 from N-2 under conditions of interest in postcombustion CO2 capture. The hierarchical screening process eliminates MOFs based on metal price, new heuristics based on the internal energy of adsorption, full PSA modeling and optimization, and other factors. Based on PSA modeling of 190 materials, a general evaluation metric (GEM) is developed that can approximately rank the performance of adsorbent materials as defined by the lowest cost for postcombustion CO2 capture. The metric requires only isotherm data and the N-2 internal energy of adsorption. The N-2 working capacity is the most important component of the metric, followed by the CO2 working capacity, the CO2/N-2 selectivity at desorption conditions, and the N-2 internal energy of adsorption. Additional analysis shows that the correlation between the cost of CO2 capture and the GEM is better than that of other existing evaluation metrics reported in the literature. For the most promising MOFs, the cost to capture a tonne of CO2 is estimated to be $30-$40 plus the cost of compressing the CO2 product.
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