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BC2N/Graphene Heterostructure as a Promising Anode Material for Rechargeable Li-Ion Batteries by Density Functional Calculations
journal contribution
posted on 2019-12-15, 21:13 authored by Jing Zhang, Yong-Fan Zhang, Shu-Ping Huang, Wei Lin, Wen-Kai ChenWe performed density functional calculations to systematically
investigate the adsorption and diffusion properties of Li atoms in
three different structures of BC2N and the heterostructures
(I-BN and I-HH) formed by a combination of BC2N-I and graphene
as anode materials. The theoretical calculations predicted that monolayer
BC2N-I has a high capacity (546 mAh/g) with an average
voltage of 0.32 eV. However, Li adsorptions on the BC2N-II
and BC2N-III monolayers are not energetically favorable
reactions. After combining with graphene, the capacity of the heterostructure
I-BN has been greatly enhanced to 691 mAh/g and the lowest energy
barrier of diffusion pathways is also obviously reduced to 0.073 eV.
In theory, the fastest Li diffusion mobility in the interface of I-BN
is about 6.6 × 102 times faster than that on a BC2N-I sheet at room temperature. In this work, we made a comparison
of monolayer BC2N and the heterostructures of BC2N/G, and suggest that I-BN is a promising anode material for lithium-ion
batteries due to its high intercalation capacity and fast charge/discharge
rates.
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Li diffusion mobilityBC 2 NBC 2 N-IIDensity Functional CalculationsLi atomsheterostructure I-BNLi adsorptionsdiffusion pathways0.073 eVanode materialsBC 2 N-I sheet0.32 eVenergy barrierBC 2 N-III monolayersBC 2 N-Ianode materialintercalation capacityRechargeable Li-Ion BatteriesI-HHPromising Anode Materialdiffusion propertiesmonolayer BC 2 N-Imonolayer BC 2 Nlithium-ion batteriesroom temperature
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