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First-principles studies on doped graphene as anode materials in lithium-ion batteries

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Abstract

Using density functional theory computations, we investigated Li adsorption, diffusion, and desorption in pristine, B- or N-doped graphene. Compared with pristine graphene, B-doping significantly enhances Li adsorption, whereas Li adsorption is slightly weakened on N-doped graphene, which should be attributed to the different electronic structures due to doping. Li diffusion on various graphene systems was also computed through nudged elastic band method, and the results revealed that Li diffusion on N-doped graphene is faster than on pristine and B-doped graphene. Moreover, for Li desorption from the graphene substrate, N-doped graphene showed the lowest desorption barrier. Our results are in agreement with recent experimental reports and also demonstrate that N-doped graphene is a promising anode material with high-rate charge/discharge ability for Li-ion batteries.

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Acknowledgments

This work was supported by National Innovation Experiment Program for University Students (101005531) in China.

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Authors and Affiliations

  1. Institute of New Energy Material Chemistry, College of Chemistry, Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Nankai University, Tianjin, 300071, China

    D. H. Wu, Y. F. Li & Z. Zhou

Authors
  1. D. H. Wu
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  2. Y. F. Li
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  3. Z. Zhou
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Corresponding author

Correspondence to Z. Zhou.

Additional information

Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

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Wu, D.H., Li, Y.F. & Zhou, Z. First-principles studies on doped graphene as anode materials in lithium-ion batteries. Theor Chem Acc 130, 209–213 (2011). https://doi.org/10.1007/s00214-011-0961-5

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