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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Bibliographic Details
Main Authors: Schwalbe-Koda, Daniel, Kwon, Soonhyoung, Paris, Cecilia, Bello-Jurado, Estefania, Jensen, Zach, Olivetti, Elsa A., Willhammar, Tom, Corma, Avelino, Román- Leshkov, Yuriy, Moliner, Manuel, Gómez-Bombarelli, Rafael
Other Authors: Massachusetts Institute of Technology. Department of Materials Science and Engineering
Format: Article
Published: American Association for the Advancement of Science (AAAS) 2021
Online Access:https://hdl.handle.net/1721.1/132618