期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 13, 页码 7031-7038出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp00281j
关键词
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资金
- SYSPROD project
- AXELERA Pole de Competitivite
We uncover the existence of several competitive mechanisms of water oxidation on the beta-CoOOH (10-14) surface by going beyond the classical 4-step mechanism frequently used to study this reaction at the DFT level. Our results demonstrate the importance of two-site reactivity and of purely chemical steps with the associated activation energies. Taking the electrochemical potential explicitly into account leads to modifications of the reaction energy profiles finally leading to the proposition of a new family of mechanisms involving tetraoxidane intermediates. The two-site mechanisms revealed in this work are of key importance to rationalize and predict the impact of dopants in the design of future catalysts.
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