Combined nuclear magnetic resonance and molecular dynamics study of methane adsorption in M2(dobdc) metal–organic frameworks

Published in J. Phys. Chem. C., 2019

Recommended citation: Witherspoon, Velencia J. et al. (2019). "Combined nuclear magnetic resonance and molecular dynamics study of methane adsorption in M2(dobdc) metal–organic frameworks." J. Phys. Chem. C. 123(19). 12286-12295. link

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In this work, we examine the diffusion of methane in MOF-74 through a combination of nuclear magnetic resonance and molecular dynamics simulations. At low gas densities, our results suggest that favorable CH4–CH4 interactions lower the free energy barrier for methane hopping between open metal sites, enhancing the translational motion of methane down the c-axis. Furthermore, we observe that the self-diffusion coefficient of methane is inversely related to the binding energy at the open metal sites, such that diffusion is most rapid in Zn-MOF-74.

Recommended citation: Witherspoon, Velencia J. et al. (2019). “Combined nuclear magnetic resonance and molecular dynamics study of methane adsorption in M2(dobdc) metal–organic frameworks.” J. Phys. Chem. C. 123(19). 12286-12295.