Orientation dependence of O2 dissociation from heme-O2 adduct
College
College of Science
Department/Unit
Physics
Document Type
Article
Source Title
Chemical Physics Letters
Volume
402
First Page
71
Last Page
74
Publication Date
2005
Abstract
We report that by controlling the orientation of the impinging O2 before it binds to heme, we can lower the activation barrier of O2 dissociation from the heme–O2 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–O2 configuration is lower than that for the end-on heme–O2 configuration. Our results suggest that heme may be utilized as a cathode electrode catalyst in polymer electrolyte fuel cells (PEFCs).
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Recommended Citation
Tsuda, M., Diño, W. A., Nakanishi, H., & Kasai, H. (2005). Orientation dependence of O2 dissociation from heme-O2 adduct. Chemical Physics Letters, 402, 71-74. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/6626
Disciplines
Physics
Keywords
Dioxygen activation; Heme; Catalysts; Proton exchange membrane fuel cells
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