期刊
JOURNAL OF MATERIALS CHEMISTRY A
卷 1, 期 23, 页码 6750-6760出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3ta10626h
关键词
-
资金
- US Department of Energy [DE-FG02-03ER15456]
We describe a computational procedure to predict chemically synthesizable organic structure directing agents (OSDAs) for zeolites. To identify these structure-directing agents, we apply transformations from organic chemistry to a library of available reagents. The compounds are scored based upon stability under synthesis conditions, rigidity, volume, geometric compatibility, and energy of interaction with the target zeolite. We illustrate the method on the three zeolites AEI, ITE, and STF. This method can be used to search for novel, perhaps cheaper or more effective, OSDAs to synthesize known zeolites. The method also has the potential to identify OSDAs that will allow the synthesis of novel, perhaps even theoretically predicted, zeolites.
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