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First Principles Computations of the Oxygen Reduction Reaction on Solid Metal Clusters

Cheng-Hung San1, Chuang-Pin Chiu1, Che-Wun Hong1,2

Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan
Corresponding author. Phone: +886-3-5742591; Fax: +886-3-5722840; E-mail:

Computers, Materials & Continua 2011, 26(3), 167-186.


An improvement in the catalytic process of oxygen reduction reactions is of prime importance for further progress in low temperature fuel cell performance. This paper intends to investigate this problem from a fundamental quantum mechanics viewpoint. For this purpose, a hybrid density functional theory is employed to analyze the catalytic mechanism of the oxygen reduction at the fuel cell cathode. Major steps in the oxygen reduction that include the oxygen adsorption on solid metal clusters (e.g. Cu and Pt) and complete four proton transfer steps are simulated. Proton transfer processes from hydroniums to the adsorbed oxygen molecules to produce water are observed to be mainly influenced by the electronic cloud at the catalyst. The first principles computation results reveal a difficulty in choosing the catalyst material and how the catalytic mechanism limits the performance of current low temperature fuel cells.


Cite This Article

C. . San, C. . Chiu and C. . Hong, "First principles computations of the oxygen reduction reaction on solid metal clusters," Computers, Materials & Continua, vol. 26, no.3, pp. 167–186, 2011.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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