fulltext.study @t Gmail

A theoretical investigation on the mechanism of dimethyl carbonate formation on Cu/AC catalyst

Paper ID Volume ID Publish Year Pages File Format Full-Text
39788 45836 2014 6 PDF Available
Title
A theoretical investigation on the mechanism of dimethyl carbonate formation on Cu/AC catalyst
Abstract

•The copper atoms are preferable to adsorb at the unsaturated sites on carbon.•The pathway involves insertion of CO to dimethoxide species is impossible.•The main reaction pathway for DMC formation on Cu/AC Catalyst is given.

The formation mechanism of dimethyl carbonate (DMC) via oxidative carbonylation of methanol on Cu0/AC (activated carbon) catalyst was investigated by density functional theory and cluster models. Interactions between Cu0 and AC were considered. The results indicate that Cu0 prefers to adsorb at the unsaturated sites on AC. On the basis of the calculated results of the reaction species (O, OH, CO, CH3O, CH3OH, DMC, etc.) adsorbed on the Cu0/AC surface, the most stable adsorption configuration of these species are given. Researchers proposed that DMC can be formed by two different pathways. In the first pathway, DMC is formed by the direct addition of CO to dimethoxide; however, our calculated results indicate that this pathway is not dominant because of the difficulty of overcoming its activation barrier (330.6 kJ/mol). In the second pathway, monomethyl carbonate (MMC) species is produced by the insertion of CO to the methoxide species. The MMC species reacts with methanol to form DMC. The calculated results indicate that the latter is the main pathway for DMC formation. The activation barriers of the two successive reactions involving the formation of MMC and DMC are 87.9 and 77.3 kJ/mol, respectively.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (111 K)Download as PowerPoint slide

Keywords
Dimethyl carbonate; Oxidative carbonylation; Cu/AC catalysts; Density functional theory
First Page Preview
A theoretical investigation on the mechanism of dimethyl carbonate formation on Cu/AC catalyst
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us
Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis A: General - Volume 472, 22 February 2014, Pages 47–52
Authors
, , , , , ,
Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us