A priori control of zeolite phase competition and intergrowth with high-throughput simulations
Name
SchwalbeKoda-Science2021-accepted.pdf
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17.02 MB
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Checksum (MD5)
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Author(s)
Schwalbe-Koda, Daniel
Kwon, Soonhyoung
Paris, Cecilia
Bello-Jurado, Estefania
Jensen, Zach
Olivetti, Elsa A.
Willhammar, Tom
Corma, Avelino
Román- Leshkov, Yuriy
Moliner, Manuel
Date Issued
September 2021
Journal
Science
Publisher
American Association for the Advancement of Science (AAAS)
Citation
Schwalbe-Koda, Daniel et al. "A priori control of zeolite phase competition and intergrowth with high-throughput simulations." Science (September 2021): 10.1126/science.abh3350. © American Association for the Advancement of Science.
Version
Author's final manuscript
Abstract
Zeolites are versatile catalysts and molecular sieves with large topological diversity, but managing phase competition in zeolite synthesis is an empirical, labor-intensive task. Here, we controlled phase selectivity in templated zeolite synthesis from first principles by combining high-throughput atomistic simulations, literature mining, human-computer interaction, synthesis, and characterization. Proposed binding metrics distilled from over 586,000 zeolite-molecule simulations reproduced the extracted literature and rationalize framework competition in the design of organic structure-directing agents. Energetic, geometric, and electrostatic descriptors of template molecules were found to regulate synthetic accessibility windows and aluminum distributions in pure-phase zeolites. Furthermore, these parameters allowed realizing an intergrowth zeolite through a single bi-selective template. The computation-first approach enabled controlling both zeolite synthesis and structure composition using a priori theoretical descriptors.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Department of Chemical Engineering
Massachusetts Institute of Technology. Institute for Data, Systems, and Society
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1126/science.abh3350
