Pore size analysis of >250 000 hypothetical zeolites

Emmanuel Haldoupis, Sankar Nair, David S. Sholl

Research output: Contribution to journalArticlepeer-review

79 Scopus citations


Computational methods have been used in the past to generate large libraries of hypothetical zeolite structures, but to date analysis of these structures has typically been limited to relatively simple physical properties such as density. We use efficient methods to analyze the adsorption and diffusion properties of simple adsorbate molecules in a library of >250 000 hypothetical silica zeolites that was generated previously by Deem and co-workers (J. Phys. Chem. C, 2009, 113, 21353). The properties of this library of materials are compared to the complete set of ∼190 zeolites that have been identified experimentally. Our calculations provide information on the largest cavities available in each material for adsorption, and the size of the largest molecules that can diffuse through each material. For a subset of ∼8000 materials, we computed the Henry's constant and diffusion activation energy for adsorbed CH4 and H2. We show that these calculations provide a useful screening tool for considering large collections of nanocrystalline materials and choosing materials with particular promise for more detailed modeling.

Original languageEnglish (US)
Pages (from-to)5053-5060
Number of pages8
JournalPhysical Chemistry Chemical Physics
Issue number11
StatePublished - Mar 21 2011


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