Journal
CATALYSIS LETTERS
Volume 147, Issue 6, Pages 1533-1539Publisher
SPRINGER
DOI: 10.1007/s10562-017-2010-z
Keywords
Oxygen evolution; Oxyhydroxide; Electrolysis; Electrocatalysis
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Funding
- U.S. Department of Energy (DOE), Office of Basic Energy Science
- Laboratory-Directed Research and Development program through the SLAC National Accelerator Laboratory
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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The nature of the electrochemical water splitting activity of layered pure and Fe-doped NiOOH is investigated using density functional theory calculations. We find similar thermodynamics for the oxygen evolution reaction (OER) intermediates between the layers of oxyhydroxides, that is, in the bulk of the materials as on the (001) surface. The effect of interlayer spacing on adsorption energy is affected by both the crystal structure and the level of hydrogenation of the active sites. For the Fe-doped NiOOH, we observe general weakening of binding between the different OER intermediates and the catalyst material. The calculated OER activity depends both on doping and interlayer spacing, and our results are generally congruent with available experimental data. These results suggest that such interlayer bulk sites may contribute to measured OER activity for both the pure and Fe-doped NiOOH catalysts.
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