Cargando…

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Aljama, Hassan A., Head-Gordon, Martin, Bell, Alexis T.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
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