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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2005
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oai:animorepository.dlsu.edu.ph:faculty_research-49932021-09-03T08:35:15Z Spin polarization effects on O2 dissociation from heme-O 2 adduct Tsuda, Muneyuki Diño, Wilson Agerico Kasai, Hideaki 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. 2005-05-02T07:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/3992 info:doi/10.1143/JJAP.44.L57 Faculty Research Work Animo Repository Iron Porphyrins Oxygen Heme Hemoglobin Imidazoles Proton exchange membrane fuel cells Cathodes Density functionals Physics |
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Iron Porphyrins Oxygen Heme Hemoglobin Imidazoles Proton exchange membrane fuel cells Cathodes Density functionals Physics |
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Iron Porphyrins Oxygen Heme Hemoglobin Imidazoles Proton exchange membrane fuel cells Cathodes Density functionals Physics Tsuda, Muneyuki Diño, Wilson Agerico Kasai, Hideaki Spin polarization effects on O2 dissociation from heme-O 2 adduct |
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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. |
| format |
text |
| author |
Tsuda, Muneyuki Diño, Wilson Agerico Kasai, Hideaki |
| author_facet |
Tsuda, Muneyuki Diño, Wilson Agerico Kasai, Hideaki |
| author_sort |
Tsuda, Muneyuki |
| title |
Spin polarization effects on O2 dissociation from heme-O 2 adduct |
| title_short |
Spin polarization effects on O2 dissociation from heme-O 2 adduct |
| title_full |
Spin polarization effects on O2 dissociation from heme-O 2 adduct |
| title_fullStr |
Spin polarization effects on O2 dissociation from heme-O 2 adduct |
| title_full_unstemmed |
Spin polarization effects on O2 dissociation from heme-O 2 adduct |
| title_sort |
spin polarization effects on o2 dissociation from heme-o 2 adduct |
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Animo Repository |
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2005 |
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https://animorepository.dlsu.edu.ph/faculty_research/3992 |
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