Monolayer black phosphorus as potential anode materials for Mg-ion batteries
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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.
KeywordsMoS2 Adsorption Energy Formation Energy Anode Material Zigzag Direction
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).
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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Conflict of Interest
The authors declare that they have no conflict of interest.
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