Spin Polarization Effects on O2 Dissociation from Heme-O2 Adduct

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  • Tsuda Muneyuki
    Department of Applied Physics, Osaka University
  • Diño Wilson Agerico
    Department of Applied Physics, Osaka University Department of Physics, Osaka University Center for the Promotion of Research on Nanoscience and Nanotechnology, Osaka University Physics Department, De La Salle University
  • Kasai Hideaki
    Department of Applied Physics, Osaka University

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  • Spin Polarization Effects on O<sub>2</sub> Dissociation from Heme-O<sub>2</sub> Adduct

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Abstract

We consider singlet and triplet iron-porphyrin-O2 (FeP-O2) adducts to investigate spin polarization effects on the FeP-O2 interaction using ab initio calculations based on density functional theory (DFT). The presence of the imidazole (Im) ligand induces spin polarization from O2 to Fe in the triplet (Im)FeP-O2 adduct. The O-O bond of the triplet (Im)FeP-O2 is weaker than that of the triplet FeP-O2 because of this spin polarization effects. Our results suggest that magnetization of heme or heme-based nanomaterials may be utilized as cathode electrode catalysts in polymer electrolyte fuel cells (PEFCs).

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