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• W1966377013 endingPage "6542" @default.
• W1966377013 startingPage "6533" @default.
• W1966377013 abstract "We found from DFT calculations that Ag-Ag orbital interactions as well as Ag-O electrostatic interactions determine the structures of three silver cations inside a nanometer-sized cavity of ZSM-5 (Ag(3)-ZSM-5) in lower and higher spin states. Both interactions strongly depend on the number of Al atoms substituted for Si atoms on the ZSM-5 framework (ZSM-5(Al(n))), where n ranges from 1 to 3. In smaller n, stronger Ag-Ag orbital interactions and weaker Ag-O electrostatic interactions operate. Accordingly, there are significant dependencies of the structures of three silver cations on the number of Al atoms. In lower spin states of Ag(3)-ZSM-5(Al(1)) and Ag(3)-ZSM-5(Al(2)), D(3h)-like triangle clusters are contained inside ZSM-5 whereas their higher spin states have triangle clusters distorted significantly from the D(3h) structure. In lower spin states, the totally symmetric orbital consisting of 5s(Ag) orbitals is responsible for cluster formation, whereas in higher spin states occupation of a 5s(Ag)-based orbital with one node results in significant distortion of the triangle clusters. The distortion can be partially understood by analogies to Jahn-Teller distortion of the bare D(3h) Ag(3)(+) cluster in the triplet spin state. When n is 3, we found that three silver cations are isolated in a lower spin state and that a linear cluster consisting of two silver cations is formed in a higher spin state. Thus, we demonstrate from DFT calculations that the number of Al atoms can control the properties of three silver cations inside a ZSM-5 cavity. Since the structural and electronic features of the enclosed silver clusters can link to their catalytic properties, the DFT findings can help us to understand the catalytic activity of Ag-ZSM-5." @default.
• W1966377013 created "2016-06-24" @default.
• W1966377013 creator A5009715355 @default.
• W1966377013 creator A5017260854 @default.
• W1966377013 creator A5030913208 @default.
• W1966377013 creator A5064426124 @default.
• W1966377013 creator A5083032539 @default.
• W1966377013 date "2011-06-21" @default.
• W1966377013 modified "2023-09-28" @default.
• W1966377013 title "Behavior of Ag₃ Clusters Inside a Nanometer-Sized Space of ZSM-5 Zeolite" @default.
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