A priori control of zeolite phase competition and intergrowth with high-throughput simulations

A priori control of zeolite phase competition and intergrowth with high-throughput simulations

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 a...

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Main Authors: Schwalbe-Koda, Daniel (Author), Kwon, Soonhyoung (Author), Paris, Cecilia (Author), Bello-Jurado, Estefania (Author), Jensen, Zach (Author), Olivetti, Elsa A. (Author), Willhammar, Tom (Author), Corma, Avelino (Author), Román- Leshkov, Yuriy (Author), Moliner, Manuel (Author), Gómez-Bombarelli, Rafael (Author)
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering (Contributor), Massachusetts Institute of Technology. Department of Chemical Engineering (Contributor), Massachusetts Institute of Technology. Institute for Data, Systems, and Society (Contributor)
Format: Article
Language:English
Published: American Association for the Advancement of Science (AAAS), 2021-09-21T19:27:58Z.
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