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Surface functional groups. Coating MOF s urfaces with polar f unctional g roups c an p rovide a nother means of gaining sel ectivity for C O2 adsorption. In particular, substituents on the organic bridging ligands, i ncluding c hloro ( -Cl), br omo ( -Br), fluoro ( -F), nitrile ( -CN), ni tro ( -NO2), and amino ( -NR2) groups can en hance t he el ectronic i nteraction w ith CO2. A mine groups a re p erhaps m ost not eworthy here, since aq ueous solutions o f ethanolamine ar e currently u sed co mmercially f or C O2 scrubbing. I n general, alkylamine g roups w ill r eact reversibly w ith C O2 to f orm ei ther c arbamates v ia n ucleophilic attack of the lone pair of the amino group on the C atom of C O2, or ammonium bicarbonate. By functionalizing a MOF surface with dangling alkylamine groups it should therefore be possible to create a solid adsorbent with a very high CO2 binding selectivity. Importantly, it should be possible to adjust the strength of t he interaction w ith C O2 by varying t he R groups of t he a mine. I ndeed, a romatic a mino groups are much less basic, and accordingly have a relatively weak interaction with CO2. Modeling CO2 Adsorption and Transport in MOFs: Molecular-level modeling is playing an important role in improving our understanding of CO2 adsorption and transport in MOFs. Molecular simulations based on classical mechanics and statistical mechanics can predict uptake amounts of CO2 and other small gases in MOFs, heats of adsorption, selectivity for mixtures, diffusion coefficients, and detailed molecular-level information on where m olecules sit w ithin t he MOF por es a nd how t hey m ove. Q uantum mechanical (QM) c alculations c an provide i nformation on binding of C O2 to st rong adsorption si tes, as well as energetic and other information that can be fed into Monte Carlo simulations, but the QM methods do not directly predict a dsorption isotherms. The a pplication of these methods t o adsorption a nd diffusion in MOFs has recently been reviewed [72]. Initial work in the field focused on modeling one material at a time, testing the ability of simulations to predict a dsorption i sotherms i n a greement w ith e xperiment, a nd u sing s imulation r esults to obt ain additional insights beyond those available from experiment. Currently, there is a shift to screening larger numbers o f m aterials. Figure 13 shows t hat s imulated i sotherms f or C O2 in M OF-177, I RMOF-1, a nd IRMOF-3 are in excellent agreement with experimental data [73]. It should be noted that the simulation results were not fit in any way to this data; nevertheless, they are able to capture the complex shapes of these isotherms essentially quantitatively. The CO2 isotherm in IRMOF-1 shows an unusual inflection at 298 K, which grows into a distinct step as temperature is decreased. Further analysis of the results shed additional light on t he cause of the inflection and steps and showed that the pore-filling pressure shifts toward the bulk condensation pressure with increasing pore size [73]. 1600 2000 1800 1600 1200 1400 1200 1000 MOF-177 IRMOF-3 GCMC 195K 233K 208K 273K 218K GCMC 800 600 400 200 00 20 40 60 80 100 120 1000 800 600 400 200 Figure 13. Left: Comparison of adsorption isotherms for CO2 in IRMOF-1 at various temperatures from grand canonical Monte Carlo (GCMC) simulations (lines) and experiments (symbols). Right: Comparison of adsorption isotherms for CO2 in MOF-177 and IRMOF-3 at 298 K from GCMC simulations and experiments. Reprinted with permission from ref 73. Copyright 2008 American Chemical Society. Carbon Capture Factual Document 29 1400 00 800 1600 2400 3200PDF Image | 2020 Carbon Capture
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