Metal–organic frameworks (MOFs) represent a promising class of porous crystalline materials that are synthesized from metal ions and organic ligands. The pores exhibited by these highly tunable frameworks provide compartments for small guest molecules of interest to be captured and sequestered in hopes of addressing various environmental issues. Implications of small molecule storage have practical usages that include gas adsorption and separation, drug delivery, and catalysis. The MOF NKMOF-1-Ni’, synthesized by combining Cu2+ and Ni2+ metal ions and pyrazine-2,3-dithiolate ligands, was investigated through grand canonical Monte Carlo (GCMC) simulations to determine its efficacy in adsorbing different energy-related gases. These included CH4, CO2, C2H2, C2H4, CH3CCH, H2CCCH2, and C3H6. Simulations of the adsorption of all seven gases were performed in the material at temperatures of 298 and 195 K and pressures up to 1 atm. The theoretical uptake at 298 K/1 atm, maximum adsorption capacity, and isosteric heat of adsorption (Qst) for all gases in the MOF were obtained from the GCMC simulations. Computational modeling of the MOF–adsorbate interaction also revealed the locations of the binding sites for the different gases within the framework. Examination of the relative affinities that the MOF displayed toward each gas provided insights into the potential of using this material for adsorbing and separating particular guest molecules to solve certain environmental problems. Future investigations can be done to modify the structure of selected MOFs to induce a greater degree of adsorption for specific gases.

Theoretical study of variable gas adsorption by the robust metal–organic framework NKMOF-1-Ni’

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.