Atmospheric Oxidation of Piperazine Initiated by OH: A Theoretical Kinetics Investigation
Z Ren, G Da Silva
ACS Earth and Space Chemistry | American Chemical Society | Published : 2019
Piperazine (Pz) mixed with other amines is a proposed carbon capture solvent, but there is concern about the impact of Pz on air quality, including the potential to produce toxic products. Here, the â€¢OH initiated oxidation of Pz has been studied by ab initio modeling and RRKM/master equation kinetic simulations. The Pz + â€¢OH reaction is found to proceed at around the capture rate, consistent with experiment, with abstraction predominantly from C-H sites, forming an alkyl radical (PzC). The subsequent reaction kinetics of carbon-centered Pz radicals with O2 are also studied, so as to determine the first-generation oxidation products. We find that the PzC radical predominantly reacts with ..View full abstract
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Awarded by Australian Research Council
This work was supported by the Australian Research Council through the Future Fellowships program.