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Issue 16, 2019
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MnB2 nanosheet and nanotube: stability, electronic structures, novel functionalization and application for Li-ion batteries

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Abstract

In this paper, two kinds of two-dimensional manganese boride monolayers, h-MnB2 and t-MnB2, are predicted to be stable metallic nanosheets, which exhibit favorable mechanical and thermal properties. The Young's moduli of h-MnB2 and t-MnB2 are 77.73 N m−1 and 59.59 N m−1, respectively. Ab initio molecular dynamics results show that h-MnB2 and t-MnB2 can sustain up to 500 K and 1000 K, respectively. The magnetic property of h-MnB2 is frustrated antiferromagnetic with a Néel temperature of about 25 K, and the magnetic property of t-MnB2 is collinear antiferromagnetic with a Néel temperature of about 317 K. In addition, the electronic structure of the h-MnB2 monolayer can be tuned by passivation to exhibit Dirac states. h-MnB2 can also self-assemble to form nanotubes, and is thus very promising for application as the anode for Li-ion batteries because of its high capacity (about 875 mA h g−1), low diffusion barrier (about 0.03 eV) and strong stability.

Graphical abstract: MnB2 nanosheet and nanotube: stability, electronic structures, novel functionalization and application for Li-ion batteries

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Publication details

The article was received on 29 Jan 2019, accepted on 03 Apr 2019 and first published on 03 Apr 2019


Article type: Paper
DOI: 10.1039/C9NR00952C
Nanoscale, 2019,11, 7857-7865

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    MnB2 nanosheet and nanotube: stability, electronic structures, novel functionalization and application for Li-ion batteries

    B. Zhang, L. Fan, J. Hu, J. Gu, B. Wang and Q. Zhang, Nanoscale, 2019, 11, 7857
    DOI: 10.1039/C9NR00952C

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