Theoretical Analysis of Oxidative Carbonylation of Methanol: Saegusa's Scheme of Dimethylcarbonate Synthesis over Binuclear Cationic Oxo-Clusters in CuNaX Zeolite Научная публикация
Журнал |
The Journal of Physical Chemistry C
ISSN: 1932-7447 , E-ISSN: 1932-7455 |
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Вых. Данные | Год: 2018, Том: 122, Номер: 10, Страницы: 5366-5375 Страниц : 10 DOI: 10.1021/acs.jpcc.7b10341 | ||||||
Ключевые слова | 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 | ||||||
Авторы |
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Организации |
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Информация о финансировании (3)
1 | Российский фонд фундаментальных исследований | 12-03-00749 |
2 | Федеральное агентство научных организаций России | 0303-2016-0001 |
3 | Российский фонд фундаментальных исследований | 17-53-18026 |
Реферат:
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.
Библиографическая ссылка:
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
Даты:
Поступила в редакцию: | 18 окт. 2017 г. |
Опубликована online: | 18 янв. 2018 г. |
Опубликована в печати: | 15 мар. 2018 г. |
Идентификаторы БД:
Web of science | WOS:000428003300017 |
Scopus | 2-s2.0-85044136159 |
РИНЦ | 35513305 |
Chemical Abstracts | 2018:125470 |
OpenAlex | W2784187719 |