Title

Spin polarization effects on O2 dissociation from heme-O 2 adduct

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Japanese Journal of Applied Physics, Part 2: Letters

Volume

44

Issue

1-7

Publication Date

5-2-2005

Abstract

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.

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Digitial Object Identifier (DOI)

10.1143/JJAP.44.L57

Disciplines

Physics

Keywords

Iron; Porphyrins; Oxygen; Heme; Hemoglobin; Imidazoles; Proton exchange membrane fuel cells; Cathodes; Density functionals

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