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Issue 21, 2015
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Phosphorene as an anode material for Na-ion batteries: a first-principles study

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Abstract

We systematically investigate a novel two-dimensional nanomaterial, phosphorene, as an anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on monolayer phosphorene. We examine the main trends in the electronic structure and mechanical properties as a function of Na concentration. We find a favorable Na–phosphorene interaction with a high theoretical Na storage capacity. We find that Na–phosphorene undergoes semiconductor–metal transition at high Na concentration. Our results show that Na diffusion on phosphorene is fast and anisotropic with an energy barrier of only 0.04 eV. Owing to its high capacity, good stability, excellent electrical conductivity and high Na mobility, monolayer phosphorene is a very promising anode material for Na-ion batteries. The calculated performance in terms of specific capacity and diffusion barriers is compared to other layered 2D electrode materials, such as graphene, MoS2, and polysilane.

Graphical abstract: Phosphorene as an anode material for Na-ion batteries: a first-principles study

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Publication details

The article was received on 14 Mar 2015, accepted on 23 Apr 2015 and first published on 23 Apr 2015


Article type: Paper
DOI: 10.1039/C5CP01502B
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 13921-13928
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    Phosphorene as an anode material for Na-ion batteries: a first-principles study

    V. V. Kulish, O. I. Malyi, C. Persson and P. Wu, Phys. Chem. Chem. Phys., 2015, 17, 13921
    DOI: 10.1039/C5CP01502B

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