Predictive models of gas sorption in a metal-organic framework with open-metal sites and small pore sizes.

@article{Pham2017PredictiveMO,
  title={Predictive models of gas sorption in a metal-organic framework with open-metal sites and small pore sizes.},
  author={Tony Pham and K. Forrest and Douglas M. Franz and Zhi-yong Guo and Banglin Chen and Brian Space},
  journal={Physical chemistry chemical physics : PCCP},
  year={2017},
  volume={19 28},
  pages={
          18587-18602
        }
}
Simulations of CO2 and H2 sorption were performed in UTSA-20, a metal-organic framework (MOF) having zyg topology and composed of Cu2+ ions coordinated to 3,3',3'',5,5',5''-benzene-1,3,5-triyl-hexabenzoate (BHB) linkers. Previous experimental studies have shown that this MOF displays remarkable CO2 sorption properties and exhibits one of the highest gravimetric H2 uptakes at 77 K/1.0 atm (2.9 wt%) [Z. Guo, et al. Angew. Chem., Int. Ed., 2011, 50, 3178-3181]. For both sorbates, the simulations… Expand
Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies
Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74.
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