Catalytic Effect of Carbon Dioxide on Reaction OH + CO → H + CO2 in Supercritical Environment: Master Equation Study

Author(s)

Artem Masunov, University of Central Florida
Elizabeth Wait, University of Central FloridaFollow
Subith Vasu, University of Central Florida

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.

Date Created

July 2018

STARS Citation

Masunov, Artem; Wait, Elizabeth; and Vasu, Subith, "Catalytic Effect of Carbon Dioxide on Reaction OH + CO → H + CO2 in Supercritical Environment: Master Equation Study" (2018). EGS Content. 377.
https://stars.library.ucf.edu/egs_content/377

https://works.bepress.com/elizabeth-wait/6/download/