Orientation dependence of O2 dissociation from heme-O2 adduct
College of Science
Chemical Physics Letters
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.
Digitial Object Identifier (DOI)
Tsuda, M., Diño, W., Nakanishi, H., & Kasai, H. (2005). Orientation dependence of O2 dissociation from heme-O2 adduct. Chemical Physics Letters, 402 (1-3), 71-74. https://doi.org/10.1016/j.cplett.2004.12.013
Oxygen; Heme; Proton exchange membrane fuel cells; Cathodes