Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines

Cristian Linares-Flores, Ramiro Arratia-Pérez, Desmond Macleod Carey

Resultado de la investigación: Research - revisión exhaustivaArticle

Resumen

In this article, we employed density functional theory calculation methods to determine the relationship between the chemical hardness (η), intermolecular chemical hardness (ηDA), and nucleophilicity (N) chemical reactivity descriptors, as well as the energy of the occupied frontier orbitals (Ea1g), 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 ηDA, N, and Ea1g 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.

IdiomaEnglish
Páginas1-10
Número de páginas10
PublicaciónChemical Papers
DOI
EstadoAccepted/In press - 7 jun 2017

Huella dactilar

Chemical reactivity
Catalyst activity
Hardness
Oxygen
Oxidation-Reduction
Binding energy
Density functional theory
Molecules

Keywords

    ASJC Scopus subject areas

    • Chemistry(all)
    • Biochemistry
    • Chemical Engineering(all)
    • Industrial and Manufacturing Engineering
    • Materials Chemistry

    Citar esto

    @article{96574911e11c4d96a17cd7581f777793,
    title = "Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines",
    abstract = "In this article, we employed density functional theory calculation methods to determine the relationship between the chemical hardness (η), intermolecular chemical hardness (ηDA), and nucleophilicity (N) chemical reactivity descriptors, as well as the energy of the occupied frontier orbitals (Ea1g), 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 ηDA, N, and Ea1g 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.",
    keywords = "Chemical hardness, Intermolecular chemical hardness, Metallophthalocyanines, Nucleophilicity index",
    author = "Cristian Linares-Flores and Ramiro Arratia-Pérez and {Macleod Carey}, Desmond",
    year = "2017",
    month = "6",
    doi = "10.1007/s11696-017-0212-x",
    pages = "1--10",
    journal = "Chemical Papers",
    issn = "0366-6352",
    publisher = "Walter de Gruyter GmbH",

    }

    Chemical reactivity descriptors evaluation for determining catalytic activity, redox potential, and oxygen binding of metallophthalocyanines. / Linares-Flores, Cristian; Arratia-Pérez, Ramiro; Macleod Carey, Desmond.

    En: Chemical Papers, 07.06.2017, p. 1-10.

    Resultado de la investigación: Research - revisión exhaustivaArticle

    TY - JOUR

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    AU - Linares-Flores,Cristian

    AU - Arratia-Pérez,Ramiro

    AU - Macleod Carey,Desmond

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    AB - In this article, we employed density functional theory calculation methods to determine the relationship between the chemical hardness (η), intermolecular chemical hardness (ηDA), and nucleophilicity (N) chemical reactivity descriptors, as well as the energy of the occupied frontier orbitals (Ea1g), 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 ηDA, N, and Ea1g 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.

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    KW - Intermolecular chemical hardness

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    KW - Nucleophilicity index

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