Theoretical aspects of methanol carbonylation on copper-containing zeolites


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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.

Sobre autores

A. Rybakov

Faculty of Chemistry

Email: nasgo@yandex.ru
Rússia, Moscow

I. Bryukhanov

Faculty of Mechanics and Mathematics; Research Institute of Mechanics

Email: nasgo@yandex.ru
Rússia, Moscow; Moscow

A. Larin

Faculty of Chemistry

Autor responsável pela correspondência
Email: nasgo@yandex.ru
Rússia, Moscow

G. Zhidomirov

Faculty of Chemistry; Boreskov Institutre of Catalysis, Siberian Branch; Zelinsky Institute of Organic Chemistry

Email: nasgo@yandex.ru
Rússia, Moscow; Novosibirsk; Moscow

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