(10b) A Database of 2D Zeolite Nanosheets: Development and Applications in High Throughput Separations Screening

Zeolites are nanoporous aluminosilicates widely used in catalysis and separations applications. Though generally formed as 3D crystals, the recent discovery of 2D synthesis techniques have given rise to nanosheets with small diffusion path lengths and accelerated molecular diffusion. Since most separations research has focused on bulk crystals, there is little understanding of the surface diffusion mechanisms likely involved at such length scales and their contributions to the permeability and selectivity of different species. To that end, a database of computation ready 2D zeolite nanosheets was generated from known zeolite structures using a high throughput python workflow. The nanosheet surfaces cover a wide range of orientations and were made with the principle of minimizing the number of bonds broken during the termination of a unit cell. Identifying a suitable nanosheet candidate for the separation of H₂ from CO₂ is demonstrated using pore size screening and molecular dynamics simulations. By incorporating surface effects, the current study extends high throughput screening into the realm of the most promising zeolite nanomaterials.