Invited Lecture
Dual mechanisms: Hydrogen diffusion and water oxidation catalysis in metal oxide materials

Metal oxides are often used as catalysts for the oxygen evolution reaction which is of significant importance for water splitting as an alternative source of 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 and hydrogen diffusion 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.

References:

1. Fidelsky and M. Caspary Toroker, “Enhanced water oxidation catalysis of nickel oxyhydroxide through the addition of vacancies”, J. Phys. Chem. C 120, 25405 (2016).
2. Butera and M. Caspary Toroker, “Electronic properties of pure and Fe-doped beta-Ni(OH)2: New insights using density functional theory with a cluster approach”, J. Phys. Chem. C 120, 12344 (2016).
3. Fidelsky, V. Butera, J. Zaffran, M. Caspary Toroker, “Three fundamental questions on one of our best water oxidation catalysts: a critical perspective”, Theor. Chem. Acc., 135:162 (2016).