PROTON TRANSFER THROUGH THE BULK AND NEAR SURFACE CATALYSIS OF NICKEL OXIDES

Metal oxides are often used as catalysts for the oxygen evolution reaction which is of significant importance for water splitting as an alternative energy source energy. However, metal oxides may allow diffusion of hydrogen atoms whose positions are not fully determined experimentally. In order to understand how hydrogen diffusion affects catalytic efficiency, we use Density Functional Theory+U (DFT+U) calculations that model oxygen evolution reaction catalysis for pure and doped metal oxide materials. Our calculations reveal that hydrogen diffusion is possible in some doped cases. This could provide insights on the duality of proton and charge transfer at the surface of reactive materials.

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