Theoretical Study on the Mechanism of CH + O₂ Reaction

Abstract:

A detailed mechanistic study of the CH + O₂ reaction, in which the products are involved, is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) + ZPVE computational method to determine a set of reasonable pathways. The reaction is shown to proceed with an exothermic barrierless addition of O₂ to the methylidyne (CH) radical to form intermediate HCOO (a2). The HCOO radical was found to have two dissociation channels, giving products P1 HCO and O radical through the nonplanar transition states, and giving intermediate CO₂H (b1) through the planar transition states, in addition to the backward reaction forming the products radical (channel A, B, C, D, E). It is shown that B (HCO + O), E (CO + OH) are the major product channels with a minor contribution from D (CO2 + H), whereas the other channels for are less favorable.

• Periodical: Advanced Materials Research (Volume 281)
• Pages: 183-186
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.281.183
• Online since: July 2011
• Authors: Xiao Di Niu, Hong Wei Gao, Hong Su Wang
• Keywords: CH+O₂, Mechanism, Potential Energy Surface (PES)

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