New Insights on NiOOH Catalysis from Theory

The computational design of solid catalysts has become a field of great interest during the last decades. With the recent increase in computational tool performance, new insights can be obtained by modelling the electronic structure of catalytic materials. Specifically, the electronic structure implications on catalysis for NiOOH, one of our best water oxidation catalysts will be discussed. Key issues include: band edge positions, band edge chemical character, metal-oxygen bond ionicity, and catalytic overpotential. Our results suggest that chemical activity of NiOOH can be controlled by composition design strategies.

References:

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2. Zaffran and M. Caspary Toroker, “Designing efficient doped NiOOH catalysts for water splitting with first principles calculations”, ChemistrySelect 1(5), 911 (2016).
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4. 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).