Defect-Mediated Ordering of Condensed Water Structures in Microporous Zeolites.
DFT calculations
catalysis
molecular dynamics
solvents
zeolites
Journal
Angewandte Chemie (International ed. in English)
ISSN: 1521-3773
Titre abrégé: Angew Chem Int Ed Engl
Pays: Germany
ID NLM: 0370543
Informations de publication
Date de publication:
11 Nov 2019
11 Nov 2019
Historique:
received:
01
07
2019
revised:
16
08
2019
pubmed:
19
9
2019
medline:
19
9
2019
entrez:
19
9
2019
Statut:
ppublish
Résumé
Ab-initio molecular dynamics simulations and transmission infrared spectroscopy are employed to characterize the structure of water networks in defect-functionalized microporous zeolites. Thermodynamically stable phases of clustered water molecules are localized at some of the defects in zeolite Beta, which include catalytic sites such as framework Lewis acidic Sn atoms in closed and hydrolyzed-open forms, as well as silanol nests. These water clusters compete with ideal gas-like structures at low water densities and pore-filling phases at higher water densities, with the equilibrium phase determined by the water chemical potential. The physical characteristics of these phases are determined by the defect identity, with the local binding and orientation of hydroxyl moieties around the defects playing a central role. The results suggest general principles for how the structure of polar solvents in microporous solid acids is influenced by local defect functionalization, and the thermodynamic stability of the condensed phases surrounding such sites, in turn, implies that the catalysis of Lewis acids will be influenced by local water ordering.
Identifiants
pubmed: 31529799
doi: 10.1002/anie.201908151
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
16422-16426Subventions
Organisme : U.S. Department of Energy
ID : DE-SC0010379
Organisme : 3M
ID : Non-tenured Faculty Award
Organisme : Purdue Process Safety and Assurance Center
Informations de copyright
© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
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