A porous metal-organic framework with dynamic pyrimidine groups exhibiting record high methane storage working capacity.

@article{Li2014APM,
  title={A porous metal-organic framework with dynamic pyrimidine groups exhibiting record high methane storage working capacity.},
  author={Bin Li and Hui-min Wen and Hailong Wang and Hui Wu and Madhusudan Tyagi and Taner Yildirim and Wei Zhou and Banglin Chen},
  journal={Journal of the American Chemical Society},
  year={2014},
  volume={136 17},
  pages={
          6207-10
        }
}
We have realized a new porous metal-organic framework UTSA-76a with pyrimidine groups on the linker, exhibiting high volumetric methane uptake of ~260 cm(3) (STP) cm(-3) at 298 K and 65 bar, and record high working capacity of ~200 cm(3) (STP) cm(-3) (between 5 and 65 bar). Such exceptionally high working capacity is attributed to the central "dynamic" pyrimidine groups within UTSA-76a, which are capable of adjusting their orientations to optimize the methane packing at high pressure, as… CONTINUE READING

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Note that our calculations are limited by the accuracy of DFTD. The adsorption of methane on the linker is mainly of vdW type. Although DFT-D includes empirical corrections for vdW

T. Yildirim, W. Chem.Eur. J. Zhou
  • 2010