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Theoretical study of triiodide reduction reaction on nitrogen-doped graphene for dye-sensitized solar cells

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Abstract

Graphene and its derivatives are attractive for electrocatalytical application in dye-sensitized solar cells because of their unique structures and electronic properties. By means of density functional theory calculations, the mechanism of triiodide reduction reaction on nitrogen-doped graphene (NDG) was studied in acetonitrile environment. The computations demonstrated that the rate-determining step was the ability of NDG to release electrons to active iodine atoms. According to the calculation, the optimal NDG was designed with nitrogen contents of 4.0 % graphite N and 3.0 % pyridinic N approximately. In order to precisely distinguish these two nitrogen species in the optimal NDG, we proposed the chemical shift of 15N NMR of nitrogen doped in graphene provided guidance for the experiments.

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Acknowledgments

This work has been supported by the National Natural Science Foundation of China (Grant Nos. 21036006, 21137001, and 21373042), and the State Key Laboratory of fine chemicals (Panjin) Project (Grant No. JH2014009).

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Authors and Affiliations

  1. State Key Laboratory of Fine Chemicals, Dalian University of Technology, Panjin, 124221, People’s Republic of China

    Yuyan Zhang, Juanyuan Hao, Jianwei Li & Ce Hao

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  1. Yuyan Zhang
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  2. Juanyuan Hao
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  3. Jianwei Li
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  4. Ce Hao
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Correspondence to Ce Hao.

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Zhang, Y., Hao, J., Li, J. et al. Theoretical study of triiodide reduction reaction on nitrogen-doped graphene for dye-sensitized solar cells. Theor Chem Acc 135, 23 (2016). https://doi.org/10.1007/s00214-015-1790-8

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