Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 13(22), p. 7031-7038, 2020
DOI: 10.1039/d0cp00281j
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization
Journal article published in 2020 by
Antton Curutchet,
Pauline Colinet,
Carine Michel 
,
Stephan N. Steinmann ,
Tangui Le Bahers
,
Stephan N. Steinmann ,
Tangui Le Bahers
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Abstract
We uncover several competitive mechanisms of water oxidation on the β-CoOOH (10–14) surface by explicitly including electrode polarisation and going beyond the classical 4-step mechanism frequently used to study this reaction at the DFT level.