Journal
CHEMSUSCHEM
Volume 11, Issue 3, Pages 629-637Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201701659
Keywords
density functional calculations; doping; electrochemistry; structure-activity relationships; transition metals
Funding
- Horizon framework project ZAS [646186]
- Velux Foundations through The VILLUM Center for the Science of Sustainable Fuels and Chemicals [9455]
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Minimizing energy and materials costs for driving the oxygen evolution reaction (OER) is paramount for the commercialization of water electrolysis cells and rechargeable metal-air batteries. Structural stability, catalytic activity, and electronic conductivity of pure and doped alpha-MnO2 for the OER are studied using density functional theory calculations. As model surfaces, we investigate the (110) and (100) facets, on which three possible active sites are identified: a coordination unsaturated, a bridge, and a bulk site. For pure and Cr-, Fe-, Co-, Ni-, Cu-, Zn-, Cd-, Mg-, Al-, Ga-, In-, Sc-, Ru-, Rh-, Ir-, Pd-, Pt-, Ti-, Zr-, Nb-, and Sn-doped -MnO2, the preferred valence at each site is imposed by adding/subtracting electron donors (hydrogen atoms) and electron acceptors (hydroxy groups). From a subset of stable dopants, Pd-doped alpha-MnO2 is identified as the best catalyst and the only material that can outperform pristine alpha-MnO2. Different approaches to increase the bulk electron conductivity of semiconducting alpha-MnO2 are discussed.
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