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Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction

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Synchrotron Radiation Research Unit, Quantum Beam Science Directorate, Japan Atomic Energy Agency (JAEA), Hyogo 679-5148, Japan, Center for Computational Sciences, University of Tsukuba, Tennodai 1-1-1, Tsukuba, Ibaraki 305-8577, Japan, CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama, Japan, Research Center for Integrated Science, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan, Department of Applied Chemistry, The University of Tokyo, 7-3-1 Bunkyo-ku, Tokyo 113-8656, Japan, and Department of Nanomaterial Systems, Graduate School of Engineering, Gunma University, 1-5-1, Tenjin-cho, Kiryu, Gunma 376-8515, Japan
* To whom correspondence should be addressed. E-mail: [email protected]
†Japan Atomic Energy Agency (JAEA).
‡University of Tsukuba.
§Japan Science and Technology Agency.
∥Japan Advanced Institute of Science and Technology (JAIST).
⊥The University of Tokyo.
#Gunma University.
Cite this: J. Phys. Chem. C 2008, 112, 38, 14706–14709
Publication Date (Web):September 3, 2008
https://doi.org/10.1021/jp806084d
Copyright © 2008 American Chemical Society
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Abstract

Abstract Image

Nitrogen-doped carbon-based catalysts are attracting increased interest as potential Pt-free electrode catalysts for polymer electrolyte fuel cells. In this computational study, we inspect possible oxygen adsorption and reduction processes on various models for the exposed edges of these catalysts. The dynamics of an O2 molecule solvated in water, which mimicks the cathode environment, shows that O2 adsorption depends on the morphology and the atomic structure of the system. We show that carbon alloys with N dopants at specific sites can exhibit metal-free catalytic activity.

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