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Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents

Schmidt, Joel E. and Deem, Michael W. and Davis, Mark E. (2014) Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents. Angewandte Chemie International Edition, 53 (32). pp. 8372-8374. ISSN 1433-7851. http://resolver.caltech.edu/CaltechAUTHORS:20140911-125859433

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Abstract

Crystalline molecular sieves are used in numerous applications, where the properties exploited for each technology are the direct consequence of structural features. New materials are typically discovered by trial and error, and in many cases, organic structure-directing agents (OSDAs) are used to direct their formation. Here, we report the first successful synthesis of a specified molecular sieve through the use of an OSDA that was predicted from a recently developed computational method that constructs chemically synthesizable OSDAs. Pentamethylimidazolium is computationally predicted to have the largest stabilization energy in the STW framework, and is experimentally shown to strongly direct the synthesis of pure-silica STW. Other OSDAs with lower stabilization energies did not form STW. The general method demonstrated here to create STW may lead to new, simpler OSDAs for existing frameworks and provide a way to predict OSDAs for desired, theoretical frameworks.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1002/anie.201404076 DOIArticle
http://onlinelibrary.wiley.com/doi/10.1002/anie.201404076/abstractPublisherArticle
http://onlinelibrary.wiley.com/doi/10.1002/anie.201404076/suppinfoPublisherSupporting Information
Additional Information:© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Received: April 7, 2014; Published online: June 24, 2014. We would like to thank the Chevron Energy and Technology Company for providing funding for this work. J.E.S. would like to thank the NDSEG for their support through a fellowship. M.W.D would like to thank the US Department of Energy, Basic Energy Sciences grant DE-FG02-03ER15456.
Funders:
Funding AgencyGrant Number
Chevron Energy and Technology Co.UNSPECIFIED
National Defense Science and Engineering Graduate (NDSEG) FellowshipUNSPECIFIED
Department of Energy (DOE)DE-FG02-03ER15456
Subject Keywords:computer chemistry; microporous materials; silicates; structure-directing agents; zeolites
Record Number:CaltechAUTHORS:20140911-125859433
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20140911-125859433
Official Citation:Schmidt, J. E., Deem, M. W. and Davis, M. E. (2014), Synthesis of a Specified, Silica Molecular Sieve by Using Computationally Predicted Organic Structure-Directing Agents. Angew. Chem. Int. Ed., 53: 8372–8374. doi: 10.1002/anie.201404076
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:49612
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:11 Sep 2014 22:03
Last Modified:11 Sep 2014 22:03

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