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Monolayer black phosphorus as potential anode materials for Mg-ion batteries

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Abstract

Adsorption and diffusion of Mg atom on the monolayer black phosphorus (P) and its structural stability with the increasing Mg concentrations were investigated using density functional theory. The adsorption energy was −1.09 eV for the Mg adsorbed on the monolayer black P. The Mg ions showed an anisotropic diffusion behavior on the monolayer black P with diffusion barriers of 0.08 and 0.57 eV along the zigzag and armchair directions, respectively. The monolayer of black P can keep the lattice structure stable forming as the Mg0.5P. These results proved that the monolayer black P can be used as a potential anode for Mg-ion batteries.

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Acknowledgement

This work was financially supported by the National Natural Science Foundation of China (11474047). Funding support from the UoA and CAPEX from Northumbria University at Newcastle, and Royal academy of Engineering UK-Research Exchange with China and India is acknowledged. This work was carried out at National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).

Funding

This study was funded by National Natural Science Foundation of China (11474047) and Royal academy of Engineering UK-Research Exchange with China and India.

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Authors and Affiliations

  1. School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, People’s Republic of China

    Wei Jin, Zhiguo Wang & Y. Q. Fu

  2. Department of Physics and Electrical Engineering, Faculty of Engineering and Environment, University of Northumbria, Newcastle upon Tyne, NE1 8ST, UK

    Y. Q. Fu

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  1. Wei Jin
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  2. Zhiguo Wang
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Correspondence to Zhiguo Wang or Y. Q. Fu.

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Jin, W., Wang, Z. & Fu, Y.Q. Monolayer black phosphorus as potential anode materials for Mg-ion batteries. J Mater Sci 51, 7355–7360 (2016). https://doi.org/10.1007/s10853-016-0023-4

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  • DOI: https://doi.org/10.1007/s10853-016-0023-4

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