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• W2007060296 abstract "The external surface sites of zinc based zeolite imidazolate frameworks (ZIFs) is investigated by cluster density functional theory calculations, which reveal a great variety of sites. Their stability as a function of temperature and pressure is resolved, thanks to a thermodynamic approach. Low-coordinated zinc cations ZnII and ZnIII, which can play the role of Lewis acid sites, are stabilized over a wide temperature range. Brønsted acid sites (NH groups), basic sites (N− extremities), as well as OH groups and hydrogenocarbonates (monodentate mainly, but also bidentate) are also stable. Their calculated vibrational feature is consistent with high-frequency vibrations observed in experimental spectra of ZIF-8 materials reported in the literature. This coexistence of groups of various expected reactivity opens perspectives to multifunctional catalysis at the external surface of ZIF-8." @default.
• W2007060296 created "2016-06-24" @default.
• W2007060296 creator A5014892353 @default.
• W2007060296 creator A5067007271 @default.
• W2007060296 date "2009-12-07" @default.
• W2007060296 modified "2023-10-01" @default.
• W2007060296 title "External Surface of Zeolite Imidazolate Frameworks Viewed Ab Initio: Multifunctionality at the Organic−Inorganic Interface" @default.
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• W2007060296 doi "https://doi.org/10.1021/jz900192x" @default.
• W2007060296 hasPublicationYear "2009" @default.
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