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Tuning the Selectivity and Activity of Graphite for the Two-Electron Water Oxidation Reaction via Doping with Heteroatoms: A Density Functional Theory Study

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Abstract

The effects of heteroatoms doping and defects on the selectivity and activity of graphite for hydrogen peroxide evolution via the two-electron water oxidation reaction (2e− WOR) were investigated by density functional theory calculations. The results show that the activation of H2O to form OH* is severely difficult on the pristine graphite, leading to unsatisfactory selectivity and activity for H2O2 formation. In general, the doping of boron and nitrogen and the introduction of defects are positive for improving the selectivity and activity of graphite for the 2e− WOR. In contrast, the doping of phosphorus and sulfur bring negative effects for graphite towards H2O2 evolution.

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ACKNOWLEDGMENTS

We gratefully acknowledge the Texas Advanced Computing Center for computational resources.

Funding

This work was supported by Chongqing Innovation Research Group Project (no. CXQT21015).

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Authors and Affiliations

  1. Chongqing Key Laboratory of Green Synthesis and Applications, College of Chemistry, Chongqing Normal University, 401331, Chongqing, China

    M. Han, S. Tang, W. Guo & Y. Zhou

  2. College of Chemistry and Chemical Engineering, Chongqing University of Science and Technology, 401331, Chongqing, China

    X. Lian

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  1. M. Han
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  2. S. Tang
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  3. W. Guo
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  4. X. Lian
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Correspondence to W. Guo or Y. Zhou.

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Han, M., Tang, S., Guo, W. et al. Tuning the Selectivity and Activity of Graphite for the Two-Electron Water Oxidation Reaction via Doping with Heteroatoms: A Density Functional Theory Study. Russ J Gen Chem 93, 3183–3187 (2023). https://doi.org/10.1134/S1070363223120186

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