Unexpected diffusion anisotropy of carbon dioxide in the metal–organic framework Zn2(dobpdc)

Published in J. Am. Chem. Soc., 2018

Recommended citation: Forse, Alexander C. et al. (2018). "Unexpected diffusion anisotropy of carbon dioxide in the metal–organic framework Zn2(dobpdc)." J. Am. Chem. Soc. 140(5). 1663-1673. link

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Here, we investigate the diffusion of CO2 within the pores of Zn2(dobpdc) using pulsed field gradient nuclear magnetic resonance spectroscopy and molecular dynamics simulations. In addition to observing CO2 diffusion through the channels parallel to the crystallographic c-axis, we unexpectedly find that CO2 is also able to diffuse between the hexagonal channels in the crystallographic ab plane, despite the walls of these channels appearing impermeable in molecular dynamics simulations. This suggests the presence of defects that enable effective multidimensional CO2 transport in a metal–organic framework with nominally one-dimensional porosity.

Recommended citation: Forse, Alexander C. et al. (2018). “Unexpected diffusion anisotropy of carbon dioxide in the metal–organic framework Zn2(dobpdc).” J. Am. Chem. Soc. 140(5). 1663-1673.