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

Journal of Materials Science - Tập 51 - Trang 7355-7360 - 2016
Wei Jin1, Zhiguo Wang, Y. Q. Fu1,2
1School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, People’s Republic of China
2Department of Physics and Electrical Engineering, Faculty of Engineering and Environment, University of Northumbria, Newcastle upon Tyne, UK

Tóm tắt

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.

Tài liệu tham khảo

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