Theoretical Aspects of Methanol Carbonylation on Copper-Containing Zeolites Full article
Journal |
Petroleum Chemistry
ISSN: 0965-5441 , E-ISSN: 1531-8532 |
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Output data | Year: 2016, Volume: 56, Number: 3, Pages: 259-266 Pages count : 8 DOI: 10.1134/S0965544116030129 | ||||||||||
Tags | carbonates, copper-containing catalysts, DFT, methanol carbonylation, zeolites | ||||||||||
Authors |
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Affiliations |
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Funding (1)
1 | Russian Foundation for Basic Research | 12-03-00749 |
Abstract:
The experimental data have been considered to match the theoretical mechanisms proposed previously to describe processes of oxidative carbonylation of methanol on coppercontaining catalysts. The schemes examined cover methoxy intermediates, carbomethoxy intermediates, carbonates, and Cu(OCH3)2Cu binuclear clusters. The attack of the first methanol molecule on copper carbonate has been simulated in terms of the isolated cluster (8R) model with periodic boundary conditions (on CuMOR zeolite), and parameters of the individual steps involving description of the transition states have been evaluated.
Cite:
Rybakov A.A.
, Bryukhanov I.A.
, Larin A.V.
, Zhidomirov G.M.
Theoretical Aspects of Methanol Carbonylation on Copper-Containing Zeolites
Petroleum Chemistry. 2016. V.56. N3. P.259-266. DOI: 10.1134/S0965544116030129 WOS Scopus РИНЦ
Theoretical Aspects of Methanol Carbonylation on Copper-Containing Zeolites
Petroleum Chemistry. 2016. V.56. N3. P.259-266. DOI: 10.1134/S0965544116030129 WOS Scopus РИНЦ
Original:
Рыбаков А.А.
, Брюханов И.А.
, Ларин А.В.
, Жидомиров Г.М.
Теоретические аспекты карбонилирования метанола на медьсодержащих формах цеолитов
Нефтехимия. 2016. Т.56. №3. С.277-285. DOI: 10.7868/S0028242116030126 РИНЦ
Теоретические аспекты карбонилирования метанола на медьсодержащих формах цеолитов
Нефтехимия. 2016. Т.56. №3. С.277-285. DOI: 10.7868/S0028242116030126 РИНЦ
Dates:
Submitted: | Nov 16, 2015 |
Published print: | Mar 1, 2016 |
Published online: | May 22, 2016 |
Identifiers:
Web of science | WOS:000376602600011 |
Scopus | 2-s2.0-84971268476 |
Elibrary | 27159901 |
Chemical Abstracts | 2016:861394 |
OpenAlex | W2338899771 |