CO<sub>2</sub> Adsorption in Fe<sub>2</sub>(dobdc): A Classical Force Field
Parameterized from Quantum Mechanical Calculations
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Abstract
Carbon dioxide adsorption isotherms
have been computed for the metal–organic framework (MOF) Fe<sub>2</sub>(dobdc), where dobdc<sup>4–</sup> = 2,5-dioxido-1,4-benzenedicarboxylate.
A force field derived from quantum mechanical calculations has been
used to model adsorption isotherms within a MOF. Restricted open-shell
Møller–Plesset second-order perturbation theory (ROMP2)
calculations have been performed to obtain interaction energy curves
between a CO<sub>2</sub> molecule and a cluster model of Fe<sub>2</sub>(dobdc). The force field parameters have been optimized to best reproduced
these curves and used in Monte Carlo simulations to obtain CO<sub>2</sub> adsorption isotherms. The experimental loading of CO<sub>2</sub> adsorbed within Fe<sub>2</sub>(dobdc) was reproduced quite
accurately. This parametrization scheme could easily be utilized to
predict isotherms of various guests inside this and other similar
MOFs not yet synthesized