Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode

By G. Fazio, L. Ferrighi, C. D. Valentin. 2014

147 citations recorded by the source corpus.

Abstract Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V (Jiao et al., 2014). In the present DFT study, intermediates and transition structures along the possible reaction pathways are determined. Both Langmuir–Hinschelwood and Eley–Rideal mechanisms are discussed. Molecular oxygen binds the positively charged B atom and forms an open shell end-on dioxygen intermediate. The associative path is favored with respect to the dissociative one. The free energy diagrams along the four-reduction steps are investigated with the methodology by Norskov and co. (2004) in both acidic and alkaline conditions. The pH effect on the stability of the intermediates of reduction is analyzed in terms of the Pourbaix diagram. At pH = 14, we compute an onset potential value for the electrochemical ORR of U  = 0.05 V, which compares very well with the experimental value in alkaline conditions.

Subfields: Electrical and Electronic Engineering, Electrochemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/7a64ab02c427ab6c9152b862422434f181abff49

How researchers see this paper

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In Electrical and Electronic Engineering

1. Jiacheng Wang
2. Yao Zhou
3. Qian Liu
4. Ruguang Ma
5. Minghui Yang

In Renewable Energy, Sustainability and the Environment

1. Gaoxin Lin
2. Jiacheng Wang
3. Yao Zhou
4. Tao Zhang
5. Qian Liu
6. Ruguang Ma
7. G. Shan
8. Minghui Yang

Citations in the corpus

• A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalysts (2019, background): “presented a detailed investigation on the electrocatalytic process of BG towards ORR and identified all the intermediates and transition structures.(89) They studied all the possible reaction pathways of the reaction, and also found that the associative pathway favors more energetically than dissoci”