Jump to main content
Jump to site search


Effect of ammonia and formic acid on the CH3O˙ + O2 reaction: a quantum chemical investigation

Author affiliations

Abstract

In the present work, the catalytic effect of ammonia and formic acid on the CH3O˙ + O2 reaction has been investigated employing the MN15L density functional. The investigations suggest that, in the presence of ammonia, the reaction can proceed through two different pathways, namely a single hydrogen atom transfer and a double hydrogen atom transfer path, but due to the high energy barrier associated with the double hydrogen atom transfer channel, it prefers the single hydrogen atom transfer channel. On the other hand, in the case of formic acid, only the single hydrogen atom transfer path is found to be feasible. Interestingly, it has been found that, in the presence of ammonia and formic acid, the reaction becomes a barrierless reaction. The calculated rate constant values at various temperatures indicate an anti-Arrhenius behavior for both the ammonia and formic acid catalyzed channels.

Graphical abstract: Effect of ammonia and formic acid on the CH3O˙ + O2 reaction: a quantum chemical investigation

Back to tab navigation

Supplementary files

Article information


Submitted
20 Aug 2019
Accepted
19 Dec 2019
First published
20 Dec 2019

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

Effect of ammonia and formic acid on the CH3O˙ + O2 reaction: a quantum chemical investigation

A. Kumar, S. Mallick, B. K. Mishra and P. Kumar, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP04612G

Social activity

Search articles by author

Spotlight

Advertisements