Issue 32, 2021

Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

Abstract

With the increasing demand for sustainable and clean energies, seeking high-capacity density electrode materials applied in rechargeable metal-ion batteries is urgent. In this work, using first-principles calculations, we evaluate the ternary pentagonal BCN monolayer as a compelling anode material for metal ion batteries. Calculations show that the penta-BCN monolayer has favorable metallic behaviors after adsorbing Li (Na) atoms. More interestingly, the saturated adsorption systems provide a large storage capacity of 2183.12 (1455.41) mA h g−1 for Li (Na) ions. A low energy barrier of 0.14 (0.16) eV for Li (Na) diffusion is observed, being smaller than the reported other two-dimensional anode materials. Also, the wrinkled structure of penta-BCN has been demonstrated to be very beneficial to improve the energy density and cycle life of batteries. The calculated low open-circuit voltage and peculiar surface area expansion together with the thermal stability of saturated intercalation structures, further indicate that the penta-BCN monolayer has great potential as the anode material for Li (Na) ion batteries.

Graphical abstract: Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

Supplementary files

Article information

Article type
Paper
Submitted
02 Jul 2021
Accepted
25 Jul 2021
First published
26 Jul 2021

Phys. Chem. Chem. Phys., 2021,23, 17693-17702

Penta-BCN monolayer with high specific capacity and mobility as a compelling anode material for rechargeable batteries

L. Chen, M. Yang, F. Kong, W. Du, J. Guo and H. Shu, Phys. Chem. Chem. Phys., 2021, 23, 17693 DOI: 10.1039/D1CP03017E

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