Screening of Metal−Organic Frameworks for Carbon Dioxide Capture from Flue Gas Using a Combined Experimental and Modeling Approach

A diverse collection of 14 metal−organic frameworks (MOFs) was screened for CO2 capture from flue gas using a combined experimental and modeling approach. Adsorption measurements are reported for the screened MOFs at room temperature up to 1 bar. These data are used to validate a generalized strategy for molecular modeling of CO2 and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO2 even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO2 adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO2 capture from flue gas by screening a large number of MOFs.