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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| Main Authors: | , , , |
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| Format: | text |
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Animo Repository
2005
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| Subjects: | |
| Online Access: | https://animorepository.dlsu.edu.ph/faculty_research/3860 |
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| Institution: | De La Salle University |
| Summary: | 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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