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Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems

Result description

Mechanistic model is presented, which allows simulating the experimentally observed catalytic effect of the 5,10,15,20-meso-tetraphenylporphyrin (H2TPP), as well as the effects of H+, tetrakis(pentafluorophenyl)borate anion (TB) and water concentrationson the catalytic rate of the oxygen reduction reaction (ORR) with ferrocene (Fc) in 1,2-dichloroethane (DCE). Model calculations are based on the assumption that the electron transfer between the complex {(H4TPP2+)(TB)O2} and Fc is the rate determining step (r.d.s.) in both the catalytic and electrocatalytic cycle. The model calculations are performed using the reported acid dissociation constants for mono- and diprotonated H2TPP forms, and the equilibrium constants of the extraction of the ligands L =O2, water, or TB from the porphyrin complex {(H4TPP2+)(TB)L} calculated by the DFT methods. The rate constant of r.d.s. evaluated from the initial rates is compared with that obtained by a numeric fit of the experimental Fc+ transients. M

Keywords

oxygen reductionmetal-free porphyrincatalysis

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

    Mechanistic model of the oxygen reduction catalyzed by a metal-free porphyrin in one- and two-phase liquid systems

  • Original language description

    Mechanistic model is presented, which allows simulating the experimentally observed catalytic effect of the 5,10,15,20-meso-tetraphenylporphyrin (H2TPP), as well as the effects of H+, tetrakis(pentafluorophenyl)borate anion (TB) and water concentrationson the catalytic rate of the oxygen reduction reaction (ORR) with ferrocene (Fc) in 1,2-dichloroethane (DCE). Model calculations are based on the assumption that the electron transfer between the complex {(H4TPP2+)(TB)O2} and Fc is the rate determining step (r.d.s.) in both the catalytic and electrocatalytic cycle. The model calculations are performed using the reported acid dissociation constants for mono- and diprotonated H2TPP forms, and the equilibrium constants of the extraction of the ligands L =O2, water, or TB from the porphyrin complex {(H4TPP2+)(TB)L} calculated by the DFT methods. The rate constant of r.d.s. evaluated from the initial rates is compared with that obtained by a numeric fit of the experimental Fc+ transients. M

  • Czech name

  • Czech description

Classification

  • Type

    Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CG - Electrochemistry

  • OECD FORD branch

Result continuities

Others

  • Publication year

    2013

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Electrochimica acta

  • ISSN

    0013-4686

  • e-ISSN

  • Volume of the periodical

    110

  • Issue of the periodical within the volume

    NOV 2013

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    6

  • Pages from-to

    816-821

  • UT code for WoS article

    000329530300103

  • EID of the result in the Scopus database