Jump to main content
Jump to site search


CO2 as an auto-catalyst for the oxidation of CO by a Criegee intermediate (CH2OO)

Author affiliations

Abstract

The present work investigates the effect of CO2 on the CH2OO + CO reaction, employing the CCSD(T)/CBS//M06-2X/aug-cc-pVTZ level of theory. Our calculations reveal that, in the presence of CO2, the reaction barrier of the title reaction can be reduced by up to ∼5.0 kcal mol−1. In addition, it has been found that in the presence of a catalyst, three different paths become available by which the reaction can proceed. Besides, the estimated rate constant values reveal that the bimolecular rate constant for the catalyzed path can be ∼20.0 times higher than that for the uncatalyzed channel.

Graphical abstract: CO2 as an auto-catalyst for the oxidation of CO by a Criegee intermediate (CH2OO)

Back to tab navigation

Supplementary files

Article information


Submitted
03 Jan 2020
Accepted
05 Mar 2020
First published
06 Mar 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

CO2 as an auto-catalyst for the oxidation of CO by a Criegee intermediate (CH2OO)

A. Kumar and P. Kumar, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/D0CP00027B

Social activity

Search articles by author

Spotlight

Advertisements