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

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

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 trip...

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Bibliographic Details
Main Authors: Tsuda, Muneyuki, Diño, Wilson Agerico, Kasai, Hideaki
Format: text
Published: Animo Repository 2005
Subjects:
Iron
Porphyrins
Oxygen
Heme
Hemoglobin
Imidazoles
Proton exchange membrane fuel cells
Cathodes
Density functionals
Physics
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/3992
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Institution: De La Salle University
Description
Summary: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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