Affiliation:
1. Luoyang Institute of Science and Technology
2. Yanshi Zhongyue Refractory Co. LTD
Abstract
Abstract
The nitrogen-doped graphene (C3N) 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 C3N 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 C3N surface by electric field. Calculation results show that the C3N 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 C3N to adsorb lithium ions. As a result, our theoretical results demonstrated that C3N should be a new type of anode material for LIBs.
Publisher
Research Square Platform LLC
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