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Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode

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Abstract

The development of fuel cells as clean-energy technologies is largely limited by the prohibitive cost of the noble-metal catalysts needed for catalyzing the oxygen reduction reaction (ORR) in fuel cells. A fundamental understanding of catalyst design principle that links material structures to the catalytic activity can accelerate the search for highly active and abundant bimetallic catalysts to replace platinum. Here, we present a first-principles study of ORR on Ag12Cu cluster in alkaline environment. The adsorptions of O2, OOH, and OH on Cu-doped Ag13 are stronger than on Ag13. The d-band centers of adsorption sites show the Cu-doping makes d-electrons transferred to higher energy state, and improves O2 dissociation. ORR processes on Ag12Cu and Ag13 indicate Cu-doping can strongly promote ORR, and ORR process can be better preformed on Ag12Cu than on Ag13. For four-electron transfer, the effective reversible potential is 0.401 V/RHE on Ag12Cu in alkaline medium.

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Acknowledgments

This study was supported by the National Natural Science Foundation of China (Grant Nos. 51271148 and 50971100), the Research Fund of State Key Laboratory of Solidification Processing in China (Grant No. 30-TP-2009), and the Aeronautic Science Foundation Program of China (Grant No. 2012ZF53073).

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Authors and Affiliations

  1. State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, Shaanxi, 710072, People’s Republic of China

    Wenqiang Ma, Fuyi Chen, Nan Zhang & Xiaoqiang Wu

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  1. Wenqiang Ma
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  2. Fuyi Chen
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Correspondence to Wenqiang Ma or Fuyi Chen.

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Ma, W., Chen, F., Zhang, N. et al. Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode. J Mol Model 20, 2454 (2014). https://doi.org/10.1007/s00894-014-2454-7

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