Predictive Framework for Shape-Selective Separations in Three-Dimensional Zeolites and Metal–Organic Frameworks

With the growing number of zeolites and metal–organic frameworks (MOFs) available, computational methods are needed to screen databases of structures to identify those most suitable for applications of interest. We have developed novel methods based on mathematical optimization to predict the shape...

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Bibliographic Details
Published in:Langmuir 2013-05, Vol.29 (18), p.5599-5608
Main Authors: First, Eric L, Gounaris, Chrysanthos E, Floudas, Christodoulos A
Format: Article
Language:English
Subjects:
Chemistry
Exact sciences and technology
General and physical chemistry
Ion-exchange
Organometallic Compounds - chemistry
Surface physical chemistry
Temperature
Zeolites - chemistry
Zeolites: preparations and properties
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Summary:With the growing number of zeolites and metal–organic frameworks (MOFs) available, computational methods are needed to screen databases of structures to identify those most suitable for applications of interest. We have developed novel methods based on mathematical optimization to predict the shape selectivity of zeolites and MOFs in three dimensions by considering the energy costs of transport through possible pathways. Our approach is applied to databases of over 1800 microporous materials including zeolites, MOFs, zeolitic imidazolate frameworks, and hypothetical MOFs. New materials are identified for applications in gas separations (CO2/N2, CO2/CH4, and CO2/H2), air separation (O2/N2), and chemicals (propane/propylene, ethane/ethylene, styrene/ethylbenzene, and xylenes).
ISSN:0743-7463
1520-5827
DOI:10.1021/la400547a