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Assessing the stability of Pd-exchanged sites in zeolites with the aid of a high throughput quantum chemistry workflow
Cation exchanged-zeolites are functional materials with a wide range of applications from catalysis to sorbents. They present a challenge for computational studies using density functional theory due to the numerous possible active sites. From Al configuration, to placement of extra framework cation...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9133006/ https://www.ncbi.nlm.nih.gov/pubmed/35614062 http://dx.doi.org/10.1038/s41467-022-29505-z |