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

Amit Kumar; Pradeep Kumar

doi:10.1039/d0cp00027b

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

Phys Chem Chem Phys. 2020 Apr 7;22(13):6975-6983. doi: 10.1039/d0cp00027b. Epub 2020 Mar 18.

Authors

Amit Kumar¹, Pradeep Kumar

Affiliation

¹ Department of Chemistry, Malaviya National Institute of Technology Jaipur, Jaipur, 302017, India. pradeep.chy@mnit.ac.in.

PMID: 32186304
DOI: 10.1039/d0cp00027b

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.