Catalytic Effect Of Carbon Dioxide On Reaction Oh + Co → H + Co2 In Supercritical Environment: Master Equation Study

Abstract

We investigated the reaction rates of OH + CO → H + CO2 in supercritical CO2 environment with and without additional CO2 molecule included in reactive complex. Ab initio potential energy surfaces previously reported a lower activation barrier and hence a catalytic effect of additional CO2 molecule. Here we solve the steady-state unimolecular master equations based on the Rice-Ramsperger-Kassel-Marcus theory (RRKM) and compare the rates for the two mechanisms. We found that the alternative reaction mechanism becomes faster at high pressure and low temperature, when the concentration of prereactive complex with additional CO2 molecule becomes appreciable. Therefore, this catalytic effect may be important for the chemical processes in CO2 solvent but is unlikely to play a role during combustion.

Publication Date

8-9-2018

Publication Title

Journal of Physical Chemistry A

Volume

122

Issue

31

Number of Pages

6355-6359

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/acs.jpca.8b04501

Socpus ID

85052142943 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/85052142943

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