Theoretical Analysis of Oxidative Carbonylation of Methanol: Saegusa's Scheme of Dimethylcarbonate Synthesis over Binuclear Cationic Oxo-Clusters in CuNaX Zeolite Full article
Journal |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Output data | Year: 2018, Volume: 122, Number: 10, Pages: 5366-5375 Pages count : 10 DOI: 10.1021/acs.jpcc.7b10341 | ||||||
Tags | DIMETHYL CARBONATE SYNTHESIS; CU-Y ZEOLITE; GAS-PHASE CARBONYLATION; AUGMENTED-WAVE METHOD; AB-INITIO; COPPER(II) COMPOUNDS; MOLECULAR-DYNAMICS; REACTION-MECHANISM; LOCAL ENVIRONMENT; ACTIVE-SITE | ||||||
Authors |
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Affiliations |
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Funding (3)
1 | Russian Foundation for Basic Research | 12-03-00749 |
2 | Federal Agency for Scientific Organizations | 0303-2016-0001 |
3 | Russian Foundation for Basic Research | 17-53-18026 |
Abstract:
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.
Cite:
Rybakov A.A.
, Bryukhanov I.A.
, Larin A.V.
, Zhidomirov G.M.
Theoretical Analysis of Oxidative Carbonylation of Methanol: Saegusa's Scheme of Dimethylcarbonate Synthesis over Binuclear Cationic Oxo-Clusters in CuNaX Zeolite
The Journal of Physical Chemistry C. 2018. V.122. N10. P.5366-5375. DOI: 10.1021/acs.jpcc.7b10341 WOS Scopus РИНЦ
Theoretical Analysis of Oxidative Carbonylation of Methanol: Saegusa's Scheme of Dimethylcarbonate Synthesis over Binuclear Cationic Oxo-Clusters in CuNaX Zeolite
The Journal of Physical Chemistry C. 2018. V.122. N10. P.5366-5375. DOI: 10.1021/acs.jpcc.7b10341 WOS Scopus РИНЦ
Dates:
Submitted: | Oct 18, 2017 |
Published online: | Jan 18, 2018 |
Published print: | Mar 15, 2018 |
Identifiers:
Web of science | WOS:000428003300017 |
Scopus | 2-s2.0-85044136159 |
Elibrary | 35513305 |
Chemical Abstracts | 2018:125470 |
OpenAlex | W2784187719 |