Chemical oxidation plays a crucial role for micropollutant abatement- either in water treatment systems, or during natural attenuation through photo-induced chemistry in sunlit surface waters. Depending on the system of interest, a multitude of oxidants can react with micropollutants, for example hydroxyl radical, ozone, HOCl, HOBr, Cl2O, ClO2, chloramines, triplet states of photosensitizers, carbonate radical anion...
These abatement reactions can usually be described by second order rate laws:
In this context, I am interested in experimental work on micropollutant oxidation: applied studies as well as oxidation work on structurally simpler model substances that allow conclusions on the underlying reaction mechanisms. This can be combined with computational approaches described below.
Computational Quantum Chemistry
In the context of aqueous oxidation reactions (vide infra), a primary goal of my research is to study the applicability of such methods to problems relevant to oxidation chemistry: the description of open-shell (radical) species, the estimation of redox properties, the estimation of equilibrium constants and pKa values, and the elucidation of reaction mechanisms of oxidation reactions.
Another area that I entered recently is the estimation of second order reaction rate constants with quantitative structure-property relationship based on quantum chemically computed descriptors. In contrast to traditional structure-rate relationships based on Hammett or Taft constants, quantum chemical descriptors can be calculated for any type of structure. Such descriptors should also allow for more general relationships with a larger domain of applicability. I'm currently working on the selection of appropriate electronic structure methods and descriptors that are best suited for the estimation of reaction rate constants.