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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
