Oxidative Catalysis

Oxidation is important for energy production, chemical synthesis and environmental protection and restoration. A catalyst accelerates a chemical reaction (here oxidation), but remains unaltered at the end of the process. In general we can distinguish between homogeneous and heterogeneous catalysis. In homogeneous catalysis a catalytic molecule is in solution with the substrate to be oxidized. Enzymes are homogeneous catalysts. Most organometallic catalysis is homogeneous. Metal surfaces can catalyze reactions in solution or gas phase. This is known as heterogeneous catalysis since the phase of catalyst (solid) is different from the substrate (liquid or vapor). The catalytic converter in a car is an example of a heterogeneous catalyst. It acts on partially combusted vapor to more fully oxidize. This prevents harmful reactive pollutants from emerging from the tailpipe.

We can use quantum chemical calculations to calculate catalytic reaction mechanisms. Examples include peroxidase enzymes, which consist of iron active sites in a protein or palladium surfaces, which can be a model for a catalytic converter. In order to conduct research in this area you will want to familiarize yourself with the basics of the code used.

You will also want to learn about the basics of the research of the collaborative team involved in the Zhejiang University NCSU collaboration.

1. Peroxidase enzymes

2. Metalloporphyrins in solution

3. Metal oxide nanoparticles

4. Metal surfaces