Abstract
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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Notes
Three-letter framework type codes (boldface capital letters) for all zeolites mentioned in the text are given in parentheses.
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Acknowledgments
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.
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Schmidt, J.E., Deem, M.W., Lew, C. et al. Computationally-Guided Synthesis of the 8-Ring Zeolite AEI. Top Catal 58, 410–415 (2015). https://doi.org/10.1007/s11244-015-0381-1
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DOI: https://doi.org/10.1007/s11244-015-0381-1