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A priori control of...
A priori control of zeolite phase competition and intergrowth with high-throughput simulations
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Schwalbe-Koda, Daniel (author)
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Kwon, Soonhyoung (author)
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Paris, Cecilia (author)
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Bello-Jurado, Estefania (author)
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Jensen, Zach (author)
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Olivetti, Elsa (author)
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- Willhammar, Tom (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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Corma, Avelino (author)
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Román-Leshkov, Yuriy (author)
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Moliner, Manuel (author)
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Gómez-Bombarelli, Rafael (author)
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(creator_code:org_t)
- American Association for the Advancement of Science (AAAS), 2021
- 2021
- English.
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In: Science. - : American Association for the Advancement of Science (AAAS). - 0036-8075 .- 1095-9203. ; 374:6565, s. 308-315
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https://www.science....
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- Zeolites are versatile catalysts and molecular sieves with large topological diversity, but managing phase competition in zeolite synthesis is an empirical, labor-intensive task. In this work, 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 more than 586,000 zeolite-molecule simulations reproduced the extracted literature and rationalized 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 us to realize an intergrowth zeolite through a single bi-selective template. The computation-first approach enables control of both zeolite synthesis and structure composition using a priori theoretical descriptors.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Schwalbe-Koda, D ...
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Kwon, Soonhyoung
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Paris, Cecilia
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Bello-Jurado, Es ...
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Jensen, Zach
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Olivetti, Elsa
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show more...
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Willhammar, Tom
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Corma, Avelino
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Román-Leshkov, Y ...
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Moliner, Manuel
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Gómez-Bombarelli ...
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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Science
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Stockholm University