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- W3157711221 abstract "• The thermodynamic feasibility for the substitution of N atoms in C 2 N by B to produce the ternary C 2 N 1−x B x or pure C 2 B compound has been thoroughly discussed by means of reaction thermodynamics among different completing reactions under various chemical potentials of constituting elements and temperatures. • The ternary C 2 N 1−x B x and binary C 2 B monolayers exhibit the higher theoretical capacities for Li, Na and K ion batteries than those of C 2 N monolayer. • The electrochemical properties have systematic improved of C 2 B monolayers for Li, Na and K ion batteries. A comprehensive first principles investigation is performed to address the stability, reaction thermodynamics and the electrochemical properties C 2 N 1−x B x and C 2 B monolayers for the use as the anodes in alkali metal ion batteries (Li, Na and K). The formation of C 2 N 1−x B x structures in terms of the substituting of N in C 2 N monolayer by B atom is found to the thermodynamically spontaneous above the room temperature. The reaction thermodynamics in the combination with the first principles molecular dynamics simulations confirm the optimal experimental conditions for the preparation of C 2 N 1−x B x or C 2 B should be a reaction directly between C 2 N and B element at the moderately high temperature in the range from 500 K to 900 K in the vacuum. For the electrochemical properties, the B-doped C 2 N show a systematic improvement on theoretical capacities, open circuit voltages and ion diffusion dynamics over those of C 2 N especially for B-rich C 2 N 1−x B x structures. Nevertheless, owing to its small molar mass and less prominent adsorption site preferences, the overall electrochemical performances of C 2 B are much superior to those of C 2 N and ternary C 2 N 1−x B x . Specifically, the theoretical capacities of C 2 B are predicted to be Li (1546 mAh/g), Na (663 mAh/g) and K (411 mAh/g), respectively. The migration energy barrier heights of C 2 N 1−x B x and C 2 B are found to be much lower than those of C 2 N monolayer for the favorable diffusion pathways. Overall, the C 2 B monolayer is considered as a new 2-D structural platform to provide the high theoretical capacities and small migration energies as the anodes for the alkali metal ion batteries." @default.
- W3157711221 created "2021-05-10" @default.
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- W3157711221 date "2021-09-01" @default.
- W3157711221 modified "2023-10-16" @default.
- W3157711221 title "Stability and reaction thermodynamics of boron-doped nitrogenated holey graphene (NHG) monolayers and their energy storage properties for Li, Na and K-ion batteries: A first principles investigation" @default.
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- W3157711221 doi "https://doi.org/10.1016/j.apsusc.2021.149849" @default.
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