Theoretical Analysis of Oxidative Carbonylation of Methanol: Saegusa’s Scheme of Dimethylcarbonate Synthesis over Binuclear Cationic Oxo-Clusters in CuNaX Zeolite
| Autor: | Alexander V. Larin, I. A. Bryukhanov, Georgy M. Zhidomirov, A.A. Rybakov |
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| Rok vydání: | 2018 |
| Předmět: |
010405 organic chemistry
Oxidative carbonylation Cationic polymerization chemistry.chemical_element Activation energy 010402 general chemistry 01 natural sciences Copper 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials chemistry.chemical_compound General Energy chemistry Physical chemistry Methanol Physical and Theoretical Chemistry Zeolite |
| Zdroj: | The Journal of Physical Chemistry C. 122:5366-5375 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | Possible mechanism of oxidative carbonylation of methanol via >Cu(OCH3)2Cu< binuclear cationic oxo-clusters in the CuNaX zeolite with Cu2+ cations is analyzed theoretically within the scope of periodic boundary conditions with VASP. Such scheme was first derived by Saegusa et al. (J. Org. Chem.1970, 35, 2976) and was never tested by theoretical modeling to our best knowledge. For the CO attack we have computed the activation energy value that is close to experimental values obtained in Cu-zeolites. We suppose that this scheme can correctly describe the oxidative carbonylation at medium and high Cu loading when the copper oxo-clusters can be formed. |
| Databáze: | OpenAIRE |
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