Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst (Articolo in rivista)

Type
Label
  • Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ja401797v (literal)
Alternative label
  • Mattioli, Giuseppe and Giannozzi, Paolo and Bonapasta, Aldo Amore and Guidonili, Leonardo (2013)
    Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst
    in Journal of the American Chemical Society (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Mattioli, Giuseppe and Giannozzi, Paolo and Bonapasta, Aldo Amore and Guidonili, Leonardo (literal)
Pagina inizio
  • 15353 (literal)
Pagina fine
  • 15363 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 135 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 41 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Mattioli, G (Reprint Author), CNR, Ist Struttura Mat, V Salaria Km 29,300,CP 10, I-00015 Monterotondo, RM, Italy. Mattioli, Giuseppe; Bonapasta, Aldo Amore, CNR, Ist Struttura Mat, I-00015 Monterotondo, RM, Italy. Giannozzi, Paolo, Univ Udine, Dept Chem Phys & Environm, I-33100 Udine, Italy. Giannozzi, Paolo, DEM0CRITOS CNR IOM Natl Simulat Ctr, I-34014 Trieste, Italy. Guidonili, Leonardo, Univ Aquila, Dipartimento Sci Fis & Chim, I-67100 Laquila, Italy. (literal)
Titolo
  • Reaction Pathways for Oxygen Evolution Promoted by Cobalt Catalyst (literal)
Abstract
  • 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 the occurrence of cubane-like Co-oxo units at e catalyst boundaries are the keys to unlock the fast formation of O-O bonds. Along the resulting pathways, we identified the formation of Co(IV)-oxyl species as the driving ingredient for the activation of the catalytic mechanism, followed by their geminal coupling with O atoms coordinated by the same Co. Concurrent nucleophilic attack of water molecules coming directly from the water solution is discouraged by high activation barriers. The achieved results suggest also interesting similarities between the CoCat and the Mn4Ca-oxo oxygen evolving complex of photosystem II. (literal)
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