A DATABASE OF 2D ZEOLITE NANOSHEETS: DEVELOPMENT AND APPLICATIONS
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Distillation is a widespread but energy intensive method to separate chemical mixtures. Alternatives to distillation include membrane and adsorption based separations. Zeolites are used in such capacity because they are chemically stable and have pore sizes in the range of many common molecules. However, their use as membranes for high volume chemical feedstock remains elusive due in part to their low flux and high cost. Though zeolites are generally formed as 3D crystals, new synthesis techniques have given access to 2D zeolite nanosheets with small diffusion path lengths and accelerated molecular diffusion. Since most previous research has focused on bulk zeolite crystals, there is little understanding of the surface adsorption and diffusion mechanisms likely involved at such length scales and their contributions to the permeability and selectivity of different species. To enable the systematic examination of such surface properties, we constructed a database of more than 800,000 computation-ready 2D zeolite nanosheets from the full range of known zeolite structures in the IZA database of zeolite structure types. We then used molecular dynamics to quantify the effect of surface resistance of H2, CH4, CO2, ethene, ethane, propene, and propane in a variety of nanosheets and at different temperature and pressure conditions. We found that in almost all instances, surface resistance is dominant in nanosheet diffusion.