Why Zeolites Have So Few 7-Membered Rings
| dc.citation.journalTitle | The Journal of Physical Chemistry C | |
| dc.contributor.author | Li, Xi | |
| dc.contributor.author | Deem, Michael W. | |
| dc.date.accessioned | 2014-07-18T16:55:35Z | |
| dc.date.available | 2014-07-18T16:55:35Z | |
| dc.date.issued | 2014 | |
| dc.description.abstract | Known zeolite structures have relatively few 7-membered rings. Previous quantum mechanical calculations suggest there is no particular energy penalty for 7-membered rings. Predicted zeolite structures sampled from all possible symmetries also do not explain why there are so few observed 7-membered rings. Here, we analyze the ring size distributions of predicted structures as a function of energy and density. We show that predicted structures with low density, in the range where known zeolites exist, have relatively few 7-membered rings. It appears that the constraint of proximity to the low-density edge of predicted structures is what leads to a low probability of 7-membered rings. These results suggest that low-density predicted structures are similar to known zeolites and of greatest interest as new synthetic targets. | |
| dc.identifier.citation | Li, Xi and Deem, Michael W.. "Why Zeolites Have So Few 7-Membered Rings." <i>The Journal of Physical Chemistry C,</i> (2014) American Chemical Society: http://dx.doi.org/10.1021/jp504143r. | |
| dc.identifier.doi | http://dx.doi.org/10.1021/jp504143r | |
| dc.identifier.uri | https://hdl.handle.net/1911/76250 | |
| dc.language.iso | eng | |
| dc.publisher | American Chemical Society | |
| dc.rights | This is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by the American Chemical Society. | |
| dc.subject.keyword | zeolites | |
| dc.subject.keyword | 7-rings | |
| dc.title | Why Zeolites Have So Few 7-Membered Rings | |
| dc.type | Journal article | |
| dc.type.dcmi | Text | |
| dc.type.publication | post-print |
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