Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines
Autor
Linares-Flores C.
Arratia-Pérez R.
MacLeod Carey D.
Resumen
In this article, we employed density functional theory calculation methods to determine the relationship between the chemical hardness (η), intermolecular chemical hardness (η DA), and nucleophilicity (N) chemical reactivity descriptors, as well as the energy of the occupied frontier orbitals (E a1g), and the electrocatalytic activity of different metallophthalocyanines [MPc's with M=Cr(II), Mn(II), Fe(II), Co(I), Ni(II), and Cu(II)] for the oxygen reduction reaction. Our results suggest that η DA, N, and E a1g are appropriate parameters to estimate the electrocatalytic activity. On the other hand, the type of the metallic center determines the strength of the oxygen-binding energy, where a strong electronic interaction promotes the efficient electro-reduction of the dioxygen molecule, which is observed experimentally as a high catalytic activity. © 2017 Institute of Chemistry, Slovak Academy of Sciences.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study (2020)
Mendizabal F.; Lopéz A.; Arratia-Pérez R.; Inostroza N.; Linares-Flores C. (Springer Verlag, 2015) -
Article
Revising the formation and electronic properties in flavylium derivatives. A theoretical tandem towards optimized DSSCs (2021)
Linares-Flores, Cristian; Guajardo-Maturana, Raúl; Tirapegui, Cristian; Velasquez, Luis; Arratia-Pérez, Ramiro; Schott V, Eduardo (Royal Society of Chemistry, 2021-03-07)We attempted to describe a set of flavylium derivative molecules through quantum density functional methods, which may lead to a better understanding of the physicochemical properties of these organic systems. Consequently, ... -
Article
Role of donor-acceptor functional groups in N3P3 cyclic-triphosphazene backbone. Unraveling bonding characteristics from natural orbitals within an extended transition state-natural orbital for the chemical valence scheme (2020)
Linares-Flores C.; Ramirez-Tagle R.; Rojas-Poblete M.; Arratia-Perez R.; Muñoz-Castro A.; Guajardo-Maturana R. (John Wiley and Sons Inc., 2020)