Orientation dependence of O2 dissociation from heme-O2 adduct
We report that by controlling the orientation of the impinging O 2 before it binds to heme, we can lower the activation barrier of O 2 dissociation from the heme-O 2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on dens...
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oai:animorepository.dlsu.edu.ph:faculty_research-43362022-05-11T04:06:21Z Orientation dependence of O2 dissociation from heme-O2 adduct Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki We report that by controlling the orientation of the impinging O 2 before it binds to heme, we can lower the activation barrier of O 2 dissociation from the heme-O 2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on density functional theory (DFT). The activation barrier for the O-O bond cleavage for the side-on heme-O 2 configuration is lower than that for the end-on heme-O 2 configuration. Our results suggest that heme may be utilized as a cathode electrode catalyst in polymer electrolyte fuel cells (PEFCs). © 2004 Elsevier B.V. All rights reserved. 2005-01-24T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/3860 info:doi/10.1016/j.cplett.2004.12.013 Faculty Research Work Animo Repository Oxygen Heme Proton exchange membrane fuel cells Cathodes Physics |
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Oxygen Heme Proton exchange membrane fuel cells Cathodes Physics |
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Oxygen Heme Proton exchange membrane fuel cells Cathodes Physics Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki Orientation dependence of O2 dissociation from heme-O2 adduct |
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We report that by controlling the orientation of the impinging O 2 before it binds to heme, we can lower the activation barrier of O 2 dissociation from the heme-O 2 adduct to a value comparable to the activation barrier of the well-known platinum catalyst, using ab initio calculations based on density functional theory (DFT). The activation barrier for the O-O bond cleavage for the side-on heme-O 2 configuration is lower than that for the end-on heme-O 2 configuration. Our results suggest that heme may be utilized as a cathode electrode catalyst in polymer electrolyte fuel cells (PEFCs). © 2004 Elsevier B.V. All rights reserved. |
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text |
| author |
Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki |
| author_facet |
Tsuda, Muneyuki Diño, Wilson Agerico Nakanishi, Hiroshi Kasai, Hideaki |
| author_sort |
Tsuda, Muneyuki |
| title |
Orientation dependence of O2 dissociation from heme-O2 adduct |
| title_short |
Orientation dependence of O2 dissociation from heme-O2 adduct |
| title_full |
Orientation dependence of O2 dissociation from heme-O2 adduct |
| title_fullStr |
Orientation dependence of O2 dissociation from heme-O2 adduct |
| title_full_unstemmed |
Orientation dependence of O2 dissociation from heme-O2 adduct |
| title_sort |
orientation dependence of o2 dissociation from heme-o2 adduct |
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Animo Repository |
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2005 |
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https://animorepository.dlsu.edu.ph/faculty_research/3860 |
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