Spin polarization effects on O2 dissociation from heme-O 2 adduct
College of Science
Japanese Journal of Applied Physics, Part 2: Letters
We consider singlet and triplet iron-porphyrin-O2 (FeP-O 2) adducts to investigate spin polarization effects on the FeP-O 2 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). ©2005 The Japan Society of Applied Physics.
Digitial Object Identifier (DOI)
Tsuda, M., Diño, W. A., & Kasai, H. (2005). Spin polarization effects on O2 dissociation from heme-O 2 adduct. Japanese Journal of Applied Physics, Part 2: Letters, 44 (1-7) https://doi.org/10.1143/JJAP.44.L57
Iron; Porphyrins; Oxygen; Heme; Hemoglobin; Imidazoles; Proton exchange membrane fuel cells; Cathodes; Density functionals