Catalytic activity of iron phthalocyanine for the oxidation of thiocyanate and L-cysteine anchored on Au(111) clusters

Pablo Castro-Latorre, Sebastián Miranda-Rojas, Lorena Barrientos, Fernando Mendizabal

Resultado de la investigación: Contribución a una revistaArtículo

1 Cita (Scopus)

Resumen

We studied the oxidation reactions of thiocyanate and L-cysteine on iron phthalocyanine (FePc) coupled via a bridging ligand of the 4-mercatopyridine (4MP) type to a gold cluster (Au26), aiming to simulate a modified gold electrode. Theoretical models have been used based on the framework of density functional theory. Several mechanistic pathways are explored for the study of these reactions, finding that the most favorable mechanism involves an electron transfer process as the rate-determining step. Along the process, the ability of the gold cluster to act as an electron acceptor facilitating the reactions was detected. In addition, the proposed models presented a correlation between the energy obtained for the rate-determining step of the reaction and the experimental oxidation potentials of the thiocyanate and L-cysteine.

Idioma originalInglés
Páginas (desde-hasta)1447-1453
Número de páginas7
PublicaciónMolecular Simulation
Volumen45
N.º17
DOI
EstadoPublicada - 22 nov 2019

    Huella digital

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Sistemas de información
  • Modelización y simulación
  • Ingeniería química (todo)
  • Ciencia de los materiales (todo)
  • Física de la materia condensada

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