Pore size analysis of > 250 000 hypothetical zeolites

• Published in: Physical chemistry chemical physics : PCCP 2011-03, Vol.13 (11), p.5053-5060
• Main Authors: HALDOUPIS, Emmanuel, NAIR, Sankar, SHOLL, David S
• Format: Article
• Language: English
• Subjects: Adsorption; Chemistry; Colloidal state and disperse state; Computation; Density; Diffusion; Exact sciences and technology; General and physical chemistry; Ion-exchange; Libraries; Mathematical models; Porous materials; Surface physical chemistry; Zeolites; Zeolites: preparations and properties
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c0cp02766a

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 CH(4) and H(2). 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.