pubs.acs.org
Impact of Catalyst Functionalization, Framework Defects,
and Guest Loading on Nitrobenzene Diffusivity in Zr-Based Metal–Organic
Framework UiO-67 Investigated by Molecular Dynamics and PFG-NMR
Abstract. Molecular diffusion
in metal–organic frameworks (MOFs) is
a key factor controlling their performance in catalysis, gas storage
and separation, se