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• W2330696316 abstract "Understanding the formation mechanism of the [Cu2O]2+ active site in Cu–ZSM-5 is important for the design of efficient catalysts to selectively convert methane to methanol and related value-added chemicals and for N2O decomposition. Spectroscopically validated DFT calculations are used here to evaluate the thermodynamic and kinetic requirements for formation of [Cu2O]2+ active sites from the reaction between binuclear CuI sites and N2O in the 10-membered rings Cu–ZSM-5. Thermodynamically, the most stable CuI center prefers bidentate coordination with a close to linear bite angle. This binuclear CuI site reacts with N2O to generate the experimentally observed [Cu2O]2+ site. Kinetically, the reaction coordinate was evaluated for two representative binuclear CuI sites. When the Cu–Cu distance is sufficiently short (<4.2 Å), N2O can bind in a “bridged” μ-1,1-O fashion and the oxo-transfer reaction is calculated to proceed with a low activation energy barrier (2 kcal/mol). This is in good agreement with the experimental Ea for N2O activation (2.5 ± 0.5 kcal/mol). However, when the Cu–Cu distance is long (>5.0 Å), N2O binds in a “terminal” η1-O fashion to a single CuI site of the dimer and the resulting Ea for N2O activation is significantly higher (16 kcal/mol). Therefore, bridging N2O between two CuI centers is necessary for its efficient two-electron activation in [Cu2O]2+ active site formation. In nature, this N2O reduction reaction is catalyzed by a tetranuclear CuZ cluster that has a higher Ea. The lower Ea for Cu–ZSM-5 is attributed to the larger thermodynamic driving force resulting from formation of strong CuII–oxo bonds in the ZSM-5 framework." @default.
• W2330696316 created "2016-06-24" @default.
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• W2330696316 date "2014-02-21" @default.
• W2330696316 modified "2023-10-01" @default.
• W2330696316 title "[Cu₂O]²⁺ Active Site Formation in Cu–ZSM-5: Geometric and Electronic Structure Requirements for N₂O Activation" @default.
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• W2330696316 doi "https://doi.org/10.1021/ja4113808" @default.
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• W2330696316 hasPublicationYear "2014" @default.
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