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Kinetics of the Reactions CO2 + O ⇆ CO + O2
Michiko Ahn Furudate1, Denis Hagebaum-Reignier2, Gwang-Hi Jeung2
1Department of Mechatronics Engineering, Chungnam National University, 99 Daehak-ro, Yuseong-gu, Daejeon 34134, South Korea.
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The chemical kinetics of the reactions CO2 + O ⇆ CO + O2 are studied for the temperature range from 1000 to 5000 K. The rate constants were calculated for the multiple reaction pathways on the singlet and triplet potential energy surfaces previously obtained by using ab initio methods. The energy-grained master equations were also solved to find the phenomenological reaction rate constants and the branching ratio to each reaction pathway. The obtained branching ratio demonstrated a temperature-dependent shift from one pathway to another. By including the reaction segment involving the formation of van der Waals complexes, the total reaction rate constants fall within the range of various experimental and theoretical results. Together with the previous study, this work explains quantitatively how the forward and the reverse reactions proceed.
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Atoms, molecules, or ions must collide before they can react with each other. Atoms must be close together to form chemical bonds. This premise is the basis for a theory that explains many observations regarding chemical kinetics, including factors affecting reaction rates.
The collision theory is based on the postulates that (i) the reaction rate is proportional to the rate of reactant collisions, (ii) the reacting species collide in an orientation allowing contact between...

