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Theoretical aspects of methanol carbonylation on copper-containing zeolites

Rybakov, A. A. / Bryukhanov, I. A. / Larin, A. V. / Zhidomirov, G. M.

Abstract The experimental data have been considered to match the theoretical mechanisms proposed previously to describe processes of oxidative carbonylation of methanol on copper-containing 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.

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Theoretical aspects of methanol carbonylation on copper-containing zeolites

Rybakov, A. A. / Bryukhanov, I. A. / Larin, A. V. / Zhidomirov, G. M.

Abstract The experimental data have been considered to match the theoretical mechanisms proposed previously to describe processes of oxidative carbonylation of methanol on copper-containing 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.

Theoretical aspects of methanol carbonylation on copper-containing zeolites

Rybakov, A. A. / Bryukhanov, I. A. / Larin, A. V. / Zhidomirov, G. M.

Abstract The experimental data have been considered to match the theoretical mechanisms proposed previously to describe processes of oxidative carbonylation of methanol on copper-containing 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.

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Title:

Theoretical aspects of methanol carbonylation on copper-containing zeolites

Contributors:

Rybakov, A. A. (author) / Bryukhanov, I. A. (author) / Larin, A. V. (author) / Zhidomirov, G. M. (author)

Published in:

Petroleum Chemistry ; 56 ; 259-266

Publication date:

2016-03-01

Size:

8 pages

ISSN:

1555-6239 , 0965-5441

DOI:

https://doi.org/10.1134/S0965544116030129

Type of media:

Article (Journal)

Type of material:

Electronic Resource

Language:

English

Keywords:

methanol carbonylation , carbonates , zeolites , copper-containing catalysts , DFT Chemistry , Industrial Chemistry/Chemical Engineering

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