Data-Driven Design of Biselective Templates for Intergrowth Zeolites
Zeolites are inorganic materials with wide industrial applications due to their topological diversity. Tailoring confinement effects in zeolite pores, for instance by crystallizing intergrown frameworks, can improve their catalytic and transport properties, but controlling zeolite crystallization of...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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American Chemical Society (ACS)
2022
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| Online Access: | https://hdl.handle.net/1721.1/142531 |
| _version_ | 1826212255004360704 |
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| author | Schwalbe-Koda, Daniel Corma, Avelino Román-Leshkov, Yuriy Moliner, Manuel Gómez-Bombarelli, Rafael |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Schwalbe-Koda, Daniel Corma, Avelino Román-Leshkov, Yuriy Moliner, Manuel Gómez-Bombarelli, Rafael |
| author_sort | Schwalbe-Koda, Daniel |
| collection | MIT |
| description | Zeolites are inorganic materials with wide industrial applications due to their topological diversity. Tailoring confinement effects in zeolite pores, for instance by crystallizing intergrown frameworks, can improve their catalytic and transport properties, but controlling zeolite crystallization often relies on heuristics. In this work, we use computational simulations and data mining to design organic structure-directing agents (OSDAs) to favor the synthesis of intergrown zeolites. First, we propose design principles to identify OSDAs which are selective toward both end members of the disordered structure. Then, we mine a database of hundreds of thousands of zeolite-OSDA pairs and downselect OSDA candidates to synthesize known intergrowth zeolites such as CHA/AFX, MTT/TON, and BEC/ISV. The computationally designed OSDAs balance phase competition metrics and shape selectivity toward the frameworks, thus bypassing expensive dual-OSDA approaches typically used in the synthesis of intergrowths. Finally, we propose potential OSDAs to obtain hypothesized disordered frameworks such as AEI/SAV. This work may accelerate zeolite discovery through data-driven synthesis optimization and design. |
| first_indexed | 2024-09-23T15:18:47Z |
| format | Article |
| id | mit-1721.1/142531 |
| institution | Massachusetts Institute of Technology |
| language | English |
| last_indexed | 2024-09-23T15:18:47Z |
| publishDate | 2022 |
| publisher | American Chemical Society (ACS) |
| record_format | dspace |
| spelling | mit-1721.1/1425312023-01-27T20:02:47Z Data-Driven Design of Biselective Templates for Intergrowth Zeolites Schwalbe-Koda, Daniel Corma, Avelino Román-Leshkov, Yuriy Moliner, Manuel Gómez-Bombarelli, Rafael Massachusetts Institute of Technology. Department of Materials Science and Engineering Massachusetts Institute of Technology. Department of Chemical Engineering Zeolites are inorganic materials with wide industrial applications due to their topological diversity. Tailoring confinement effects in zeolite pores, for instance by crystallizing intergrown frameworks, can improve their catalytic and transport properties, but controlling zeolite crystallization often relies on heuristics. In this work, we use computational simulations and data mining to design organic structure-directing agents (OSDAs) to favor the synthesis of intergrown zeolites. First, we propose design principles to identify OSDAs which are selective toward both end members of the disordered structure. Then, we mine a database of hundreds of thousands of zeolite-OSDA pairs and downselect OSDA candidates to synthesize known intergrowth zeolites such as CHA/AFX, MTT/TON, and BEC/ISV. The computationally designed OSDAs balance phase competition metrics and shape selectivity toward the frameworks, thus bypassing expensive dual-OSDA approaches typically used in the synthesis of intergrowths. Finally, we propose potential OSDAs to obtain hypothesized disordered frameworks such as AEI/SAV. This work may accelerate zeolite discovery through data-driven synthesis optimization and design. 2022-05-13T16:16:56Z 2022-05-13T16:16:56Z 2021 2022-05-13T15:58:40Z Article http://purl.org/eprint/type/JournalArticle https://hdl.handle.net/1721.1/142531 Schwalbe-Koda, Daniel, Corma, Avelino, Román-Leshkov, Yuriy, Moliner, Manuel and Gómez-Bombarelli, Rafael. 2021. "Data-Driven Design of Biselective Templates for Intergrowth Zeolites." Journal of Physical Chemistry Letters, 12 (43). en 10.1021/ACS.JPCLETT.1C03132 Journal of Physical Chemistry Letters Attribution-NonCommercial-ShareAlike 4.0 International https://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf American Chemical Society (ACS) ChemRxiv |
| spellingShingle | Schwalbe-Koda, Daniel Corma, Avelino Román-Leshkov, Yuriy Moliner, Manuel Gómez-Bombarelli, Rafael Data-Driven Design of Biselective Templates for Intergrowth Zeolites |
| title | Data-Driven Design of Biselective Templates for Intergrowth Zeolites |
| title_full | Data-Driven Design of Biselective Templates for Intergrowth Zeolites |
| title_fullStr | Data-Driven Design of Biselective Templates for Intergrowth Zeolites |
| title_full_unstemmed | Data-Driven Design of Biselective Templates for Intergrowth Zeolites |
| title_short | Data-Driven Design of Biselective Templates for Intergrowth Zeolites |
| title_sort | data driven design of biselective templates for intergrowth zeolites |
| url | https://hdl.handle.net/1721.1/142531 |
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