Database of Computation-Ready 2D Zeolitic Slabs

Zeolites are nanoporous aluminosilicates widely used in catalysis and separations applications. Though 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. The nanosheet surfaces cover a wide range of orientations and were created via the principle of minimizing the number of bonds broken during the termination of a unit cell. The database consists of two sets of nanosheets: one set with known heights and unrelaxed surfaces and another set with arbitrary heights and relaxed surfaces. As an initial example of the utility of this database, we generated equilibrium Wulff shapes for 203 3D zeolite structure types in the International Zeolite Association (IZA) database.