In galvanic junctions between two dissimilar metals the reactions that occur near the more cathodic metal (such as the oxygen reduction reaction) are one of the major controlling factors for galvanic corrosion rates. To create materials that more effectively resist galvanic corrosion, we use Kohn-Sham density functional theory to model the oxygen reduction reaction on an amorphous TiO<sub>2</sub> surface and identify metal dopants that most increase ORR overpotentials. By embedding metal dopants into our model surface, we can successfully predict six dopants that were experimentally shown to inhibit ORR activity by up to 77% (Sn, Cr, Co, Al, Mn, and V) and one dopant that promotes ORR activity (Ag). We then show that the overpotentials predicted with PBE are similar to those predicted with hybrid DFT (HSE06) and VASPsol continuum solvation.<br/>

Deoptimizing oxygen reduction reaction catalysis with doped amorphous Ti oxides

254th National Meeting (2017)

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