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- W2256846243 endingPage "13631" @default.
- W2256846243 startingPage "13619" @default.
- W2256846243 abstract "Density functional calculations have been performed applying periodic boundary conditions to investigate the oxidation of methanol on vanadium-containing SiBEA zeolite (VSiBEA). Different types of reaction configurations have been set up in conformity with the experimental conditions. Thermodynamic property calculations for T > 0 K have been performed and compared with the available experimental results. Transition path sampling was employed to unravel the reaction mechanisms for oxidation of methanol on vanadium-containing SiBEA zeolites at three temperatures (300, 415, and 523 K). Dispersion interactions were accounted for by adding a damped dispersion term to the PBE energies. The study of different reaction pathways was combined with experimental data that enabled us to shed more light on the reaction mechanism." @default.
- W2256846243 created "2016-06-24" @default.
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- W2256846243 creator A5070830500 @default.
- W2256846243 creator A5080121607 @default.
- W2256846243 creator A5087866734 @default.
- W2256846243 date "2015-06-02" @default.
- W2256846243 modified "2023-10-18" @default.
- W2256846243 title "Methanol Oxidation to Formaldehyde on VSiBEA Zeolite: A Combined DFT/vdW/Transition Path Sampling and Experimental Study" @default.
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