(164d) Molecular Modeling Of The Adsorption Of CO2 In Metal-Organic Frameworks

Metal-organic frameworks (MOFs) are nanoporous materials with potential applications in adsorption separations, catalysis, and gas storage. They are synthesized in a ?building-block? approach by self-assembly of metal or metal-oxide vertices interconnected by rigid organic linker molecules. Several MOFs have been shown to exhibit interesting CO2 adsorption behavior and have high storage capacity. On the other hand, the CO2 adsorption performance of these materials above room temperatures and at low pressures, which are typical for flue gases, has not been studied well.

We have used atomistic grand canonical Monte Carlo simulations to investigate the selective adsorption of CO2 over other gases such as N2, CH4 and H2 in several classes of MOFs to explore the possibilities for the removal of CO2 from flue gas. Comparisons of predicted single-component isotherms and heats of adsorption will be made with experimental data from the literature. Predictions for mixtures will be used to make suggestions for possible separations applications.