Jump to main content
Jump to site search

Issue 40, 2019
Previous Article Next Article

Out-of-plane ion transport makes nitrogenated holey graphite a promising high-rate anode for both Li and Na ion batteries

Author affiliations

Abstract

The search for suitable anodes with good performance is a key challenge for rechargeable Li- and Na-ion batteries (LIBs and NIBs). In this work, we adopt first-principles calculations and ab initio molecular dynamics simulations to investigate the ion transport mechanism and potential of C2N stoichiometric nitrogenated holey graphite (C2N-NHG) as a promising anode material for LIBs and NIBs. Although huge in-plane diffusion barriers for both Li and Na ions restrict the application of the C2N-NHG monolayer as an effective anode, Li and Na ions are found to exhibit facile out-of-plane ion transport in the most stable layered AD stacking C2N-NHG. The fully lithiated and sodiated cases of LiC2N and Na0.67C2N show reversible specific capacities up to 587 mA h gāˆ’1 and 353 mA h gāˆ’1, low chemical potentials of 0.12 V and 0.25 V, and small volume expansions of 7.16% and 13.54%, respectively. Meanwhile, the out-of-plane collective diffusion reduces Li/Na collective migration barriers to 0.23 eV and 0.18 eV. These findings suggest that AD stacking C2N-NHG, with metallic properties after lithiation and sodiation processes, high specific capacity, low open circuit voltage, small volume expansion, and low collective migration barriers, has the potential to serve as a promising high-rate anode material for LIBs and NIBs with large energy density and power density. The calculations reveal that the novel out-of-plane diffusion behaviour plays a crucial role in Li/Na ion transport in holey layered materials.

Graphical abstract: Out-of-plane ion transport makes nitrogenated holey graphite a promising high-rate anode for both Li and Na ion batteries

Back to tab navigation

Supplementary files

Publication details

The article was received on 15 Jul 2019, accepted on 06 Sep 2019 and first published on 09 Sep 2019


Article type: Paper
DOI: 10.1039/C9NR06011A
Nanoscale, 2019,11, 18758-18768

  •   Request permissions

    Out-of-plane ion transport makes nitrogenated holey graphite a promising high-rate anode for both Li and Na ion batteries

    H. Huang, H. Wu, C. Chi, J. Zhu, B. Huang and T. Zhang, Nanoscale, 2019, 11, 18758
    DOI: 10.1039/C9NR06011A

Search articles by author

Spotlight

Advertisements