Simulation as a tool in the development of metal-organic frameworks for the separation of carbon dioxide

Brad A. Wells, Alan L. Chaffee

Research output: Contribution to conferenceAbstract


Metal-Organic Frameworks (MOFs) are a class of porous materials that show great promise as effective gas adsorbents. MOFs have a wide range of known structures, but there is also enormous potential to modify and functionalize these structures so as to design new MOFs to suit particular applications. One area where MOFs may be used is as a selective adsorbent for the capture of CO2 from flue gas or other gas mixtures. Such an adsorbent may be used in a Pressure Swing Adsorption (PSA) or a Vacuum Swing Adsorption (VSA) process. To date one limitation in using MOFs for these processes lies in the ability of the MOF to selectively adsorb CO 2 in a high humidity environment. The long-term hydrothermal stability of the framework is also an issue. To help address these concerns two new MOFs, based on the known framework Cu3(BTC)2, have been studied in silico. The mixed gas adsorption behavior of these MOFs has been simulated using a Grand Canonical Monte Carlo approach and the potential for these materials to work as effective adsorbents in PSA or VSA processes has been evaluated. These new MOFs exhibit greater selectivity for CO2 and also greater tolerance of water than Cu 3(BTC) 2.

Original languageEnglish
Publication statusPublished - 2011

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