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author:

Xia, Xiaoying (Xia, Xiaoying.) [1] | Wu, Jianze (Wu, Jianze.) [2] | Liu, Bao (Liu, Bao.) [3] | Wang, Zhaoxin (Wang, Zhaoxin.) [4] | Zhang, Yongfan (Zhang, Yongfan.) [5] | Huang, Shuping (Huang, Shuping.) [6]

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EI

Abstract:

The electrochemical properties of g-CN and g-CN/graphene heterostructure as anode materials for lithium-ion batteries were investigated by density functional calculations. It is shown that the Li adsorbed in the pore of g-CN has strong interactions with g-CN and a high diffusion energy barrier, leading to Li being trapped in the pores. After the pores of g-CN are fully adsorbed (C3N3Li), the migration energy barrier of Li ion on the surface of C3N3Li decreased to 0.56 eV. The calculated capacity (197 mAh/g) using C3N3Li as the host system is in agreement with experiment results. Similarly, the adsorption energy of Li in the pore of g-CN in the g-CN/graphene heterostructure is − 2.74 eV and the diffusion energy barrier (2.44 eV) for Li ion is still too high to migrate in the adjacent pores. Therefore, C3N3Li/graphene was used as the host anode system, and suitable adsorption energies (−0.81 eV), low migration energy barrier (0.43 eV), and a capacity of 694 mAh/g were obtained, which suggests that C3N3Li/graphene can be a promising anode material for Li-ion battery. © 2023 Elsevier B.V.

Keyword:

Anodes Density functional theory Diffusion barriers Energy barriers Ions Lithium compounds Lithium-ion batteries Monolayers

Community:

  • [ 1 ] [Xia, Xiaoying]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350108, China
  • [ 2 ] [Wu, Jianze]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350108, China
  • [ 3 ] [Liu, Bao]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350108, China
  • [ 4 ] [Wang, Zhaoxin]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350108, China
  • [ 5 ] [Zhang, Yongfan]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350108, China
  • [ 6 ] [Huang, Shuping]College of Chemistry, Fuzhou University, Fujian, Fuzhou; 350108, China
  • [ 7 ] [Huang, Shuping]Fujian Provincial Key Laboratory of Electrochemical Energy Storage Materials, Fujian, Fuzhou; 350108, China

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Source :

Colloids and Surfaces A: Physicochemical and Engineering Aspects

ISSN: 0927-7757

Year: 2023

Volume: 679

4 . 9

JCR@2023

4 . 9 0 0

JCR@2023

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count: 4

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 6

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