Title

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

Issue

1-3

First Page

71

Last Page

74

Publication Date

1-24-2005

Abstract

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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Digitial Object Identifier (DOI)

10.1016/j.cplett.2004.12.013

Disciplines

Physics

Keywords

Oxygen; Heme; Proton exchange membrane fuel cells; Cathodes

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