Previously we outlined possible doping strategies to improve the aqueous electrocatalytic oxygen evolving activity of iron-doped nickel oxyhydroxide (Ni1-xFexOOH). The strategies are based on two central mechanistic features of its efficient water oxidation: (1) metal-oxo bond formation and (2) three-electron reductive elimination of O2. Here, we explore secondary dopants that may promote the latter by enhancing O-O bond formation. From periodic slab models using screened-exchange hybrid density functional theory, we predict that Fe3+-doped β-NiOOH codoped with Cu2+ or Ag3+ will have even more favorable O-O coupling and molecular O2 desorption activity at the Fe sites. This work illustrates a mechanism-oriented design principle in the development of oxygen evolution catalysts.
All Science Journal Classification (ASJC) codes
- Chemistry (miscellaneous)
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Energy Engineering and Power Technology
- Materials Chemistry