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Issue 13, 2020
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CO2 as an auto-catalyst for the oxidation of CO by a Criegee intermediate (CH2OO)

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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)

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Article information


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

Phys. Chem. Chem. Phys., 2020,22, 6975-6983
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, 22, 6975
DOI: 10.1039/D0CP00027B

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