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Computationally-Guided Synthesis of the 8-Ring Zeolite AEI

Schmidt, Joel E. and Deem, Michael W. and Lew, Christopher and Davis, Tracy M. (2015) Computationally-Guided Synthesis of the 8-Ring Zeolite AEI. Topics in Catalysis, 58 (7-9). pp. 410-415. ISSN 1022-5528.

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A computational method capable of predicting chemically-synthesizable organic structure directing agents (OSDAs) for targeted microporous material frameworks has been applied to the zeolite SSZ-39 (AEI framework topology). The top predicted OSDA has been found to have a more favorable stabilization energy than any of the OSDAs previously reported to form SSZ-39. This result was verified experimentally, demonstrating that this computational method is capable of predicting successful OSDAs for zeolite synthesis mixtures containing a large number of inorganic variables such as heteroatoms, inorganic cations, hydroxide media and high water content. This is a significant improvement over the first experimental validation of this computational method.

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Additional Information:© 2015 Springer Science+Business Media New York. Published online: 2 April 2015. This article is dedicated to Professor Mark E. Davis in honor of his ACS Gabor A. Somorjai Award for Creative Research in Catalysis. The computational method described here was developed by DOE grant number DE-FG02-03ER15456. The work was supported by Chevron Energy Technology Company. J.E.S. would like to thank the NDSEG for their support through a fellowship.
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-03ER15456
Chevron Energy Technology CompanyUNSPECIFIED
National Defense Science and Engineering Graduate (NDSEG) FellowshipUNSPECIFIED
Subject Keywords:Computational guidance; Zeolite synthesis; SSZ-39 (AEI); Structure directing agents
Issue or Number:7-9
Record Number:CaltechAUTHORS:20150518-121448677
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:57607
Deposited By: Ruth Sustaita
Deposited On:18 May 2015 21:55
Last Modified:03 Oct 2019 08:26

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