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- W4387491296 abstract "Abstract The nitrogen-doped graphene (C 3 N) had special physical and chemical properties, thus it was widely used in various fields, especially as a lithium-ion batteries (LIBs) anode material. However, the electric field was one of the important factors affecting the performance of C 3 N as an anode electrode material for LIBs. Consequently, in this work, first-principal calculations were adopted to investigate the adsorption and migration properties of lithium ions on C 3 N surface by electric field. Calculation results show that the C 3 N monolayer exhibited a narrower band gap (0.0191eV) and lower diffusion barrier (0.107 eV) under the application of the electric field, and the negative value of the adsorption energy increased by degrees with the increase of the electric field. Bader charge analysis and charge density difference calculations also provided forceful evidence for the ability of C 3 N to adsorb lithium ions. As a result, our theoretical results demonstrated that C 3 N should be a new type of anode material for LIBs." @default.
- W4387491296 created "2023-10-11" @default.
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- W4387491296 date "2023-10-10" @default.
- W4387491296 modified "2023-10-12" @default.
- W4387491296 title "Adsorption and migration of lithium ions on the surface of C 3 N under electric field" @default.
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- W4387491296 doi "https://doi.org/10.21203/rs.3.rs-3388023/v1" @default.
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