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Published on: April 10, 2018
A computational study on the potential application of carbon nitride nanosheets in Na-ion batteries
Chenqing Ye1,2, Mingzhu Liu3
1Fujian Province University Key Laboratory of Green Energy and Environment Catalysis, Fujian Provincial Key Laboratory of Featured Materials in Biochemical Industry, College of Chemistry and Materials, Ningde Normal University, Ningde, 352100, Fujian, China. cqy@ndnu.edu.cn.
Abstract:
In the current study, the C3N monolayer, as a two-dimensional material, was considered as a suitable anode material in sodium-ion (Na-ion) batteries (NIBs) by performing first-principles density functional theory (DFT) computations. It was shown that the metallic feature of the Na-ion is retained after its adsorption onto various sites on the surface of the C3N monolayer. The C3N monolayer has negative adsorption energy values for the Na-ion. Afterwards, the C3N monolayer was shown to have a greater maximum theoretical capacity of 543.89 mAh/g for the Na-ion in comparison with other materials based on our computations. Due to the low activation energy barrier of approximately 0.112 eV, migration of the Na-ion, which includes diffusion on the surface of the C3N monolayer, is rapid, demonstrating its great capability for fast charge-discharge processes. Ultimately, it was shown that, for the Na, the C3N monolayer possesses a low average open-circuit voltage, i.e., 0.83 V. These results show that it is possible to utilize the C3N monolayer in NIBs as an anode material.
