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Proton Acidity and Proton Mobility in ECR‐40, a Silicoaluminophosphate that Violates Löwenstein's Rule
The silicoaluminophosphate zeotype ECR‐40 contains linkages of AlO(4) tetrahedra via a common oxygen atom, thereby violating the famous “Löwenstein's rule”. In this work, a combination of static density functional theory (DFT) calculations and DFT‐based ab‐initio molecular dynamics (AIMD) simul...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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John Wiley and Sons Inc.
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6856796/ https://www.ncbi.nlm.nih.gov/pubmed/31441561 http://dx.doi.org/10.1002/chem.201902945 |