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ABSTRACT:
SUBMITTER: Mattioli G
PROVIDER: S-EPMC3912752 | biostudies-literature | 2013 Oct
REPOSITORIES: biostudies-literature
Mattioli Giuseppe G Giannozzi Paolo P Amore Bonapasta Aldo A Guidoni Leonardo L
Journal of the American Chemical Society 20131003 41
The in-depth understanding of the molecular mechanisms regulating the water oxidation catalysis is of key relevance for the rationalization and the design of efficient oxygen evolution catalysts based on earth-abundant transition metals. Performing ab initio DFT+U molecular dynamics calculations of cluster models in explicit water solution, we provide insight into the pathways for oxygen evolution of a cobalt-based catalyst (CoCat). The fast motion of protons at the CoCat/water interface and the ...[more]