Lattice-Gas Modeling of Adsorbate Diffusion in Mixed-Linker Zeolitic Imidazolate Frameworks: Effect of Local Imidazolate Ordering.

The rates of adsorbate diffusion in zeolitic imidazolate frameworks (ZIFs) can be varied by several orders of magnitude by incorporating two different imidazolate linkers in the ZIF crystals. Although some prior measurements of short-range order in these mixed-linker materials have been reported, it is unclear how this short-range order impacts the net diffusion of adsorbates. We introduce a lattice diffusion model that treats diffusion in ZIF-8x-90100-x crystals as a series of activated hops between cages, allowing us to assess the effects of short-range imidazolate order on molecular diffusion.