Nanoporous Materials Explorer

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Introduction

Using the Nanoporous Explorer App

Interfacing with the data

Material Classes

Hypothetical zeolites

Zeolites are crystalline nanoporous material made from tetrahedrally coordinated silicon or alumnimum atoms connected by oxygen atoms. Zeolites are naturally occuring, but are usually produced synthetically for industrial applications in adsorption and catalysis. The International Zeolite Association database lists 218 silaceous zeolite structures that have been synthesized in the laboratory1. Synthesis of new zeolite structures is an active area of research.

Deem et al. generated a large database of hypothetical silica zeolite structures that could serve as targets for experimental  synthesis2,3. First, graphs of possible framework were enumerated by placing tetrahedral nodes (“T-atoms”) in all 230 symmetry groups over a wide range of lattice constants. These candidate structure were then annealed with the Sander-Leslie-Catlow interatomic potential to yield over 300,000 structures within 30 kJ mol-1 of quartz.  

The large discrepancy between the number of experimentally observed and hypothetical zeolites is an active area of research4.

1              Baerlocher, C., McCusker, L. B., Olson, D., Meier, W. M. & Commission, I. Z. A. S. Atlas of Zeolite Framework Types.  (Elsevier, 2007).

2              Earl, D. J. & Deem, M. W. Toward a Database of Hypothetical Zeolite Structures. Ind Eng Chem Res 45, 5449-5454, doi:10.1021/ie0510728 (2006).

3              Deem, M. W., Pophale, R., Cheeseman, P. A. & Earl, D. J. Computational Discovery of New Zeolite-Like Materials. The Journal of Physical Chemistry C 113, 21353-21360, doi:10.1021/jp906984z (2009).

4              Blatov, V. A., Ilyushin, G. D. & Proserpio, D. M. The Zeolite Conundrum: Why Are There so Many Hypothetical Zeolites and so Few Observed? A Possible Answer from the Zeolite-Type Frameworks Perceived As Packings of Tiles. Chemistry of Materials 25, 412-424, doi:10.1021/cm303528u (2013).