Anti-corrosion coatings have been well studied as physical barriers for corrosible materials. However, less work has been done to understand how the electronic structure of an anti-corrosion coatings can be designed to limit the electrochemical reaction rates of processes that drive corrosion, e.g. the oxygen reduction reaction (ORR). To this end, we have used reactive forcefields and first principles quantum chemistry to model electrocatalysis on amorphous TiO<sub>2</sub> surfaces, an inexpensive and non-toxic coatings material. We report how surface models were obtained as well as feasible reaction pathways predicted using quantum chemistry. We then will show how metal dopants affect ORR reaction energies in order to better hinder ORR kinetics.

Deoptimizing the oxygen reduction reaction on doped amorphous TiO<sub>2</sub> surfaces

252nd National Meeting (2016)

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Deoptimizing the oxygen reduction reaction on doped amorphous TiO2 surfaces

Deoptimizing the oxygen reduction reaction on doped amorphous TiO₂ surfaces