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author:

Xia, Xiaoying (Xia, Xiaoying.) [1] | Yin, Huimin (Yin, Huimin.) [2] | Zhang, Yongfan (Zhang, Yongfan.) [3] (Scholars:章永凡) | Huang, Shuping (Huang, Shuping.) [4] (Scholars:黄淑萍)

Indexed by:

Scopus SCIE

Abstract:

Graphitic carbon nitride (CxNy) has a two-dimensional structure similar to N-doped graphene, which is nitrogen - rich and contains porous defect sites that can serve as atomic storage sites for alkali metals. Compared with C3N4, the most widely reported carbon nitride family, g-CN is structurally stable without graphitic nitrogen. However, the adsorption energy of Li/Na/K in the pore size is too negative (-2.60/-2.99/-3.11 eV) to be desorbed, and the high diffusion barrier of Li/Na/K ion (2.94/3.11/2.43 eV) implies the low charge/discharge rate for metal-ion batteries. Here, we showed that doping B atoms into the pore sites of g-CN (BC3N3) possess some advantages for application in batteries. Specifically, the BC3N3 monolayer has excellent stability, with moderate adsorption ability for Na/K (-0.54/-0.98 eV) and a much lower diffusion barrier of ion (0.73/0.35 eV). BC3N3 shows excellent theoretical specific capacity (603.30/904.95 mAh/g) and low average open-circuit voltage as an anode material for Na/K-ion batteries. Moreover, under a small amount of alkali metal adsorption, BC3N3 exhibits metallic properties and the electrical conductivity of BC3N3 is improved. These favorable properties indicate that the B-doped g-CN monolayer is a promising anode material for Na/K ion batteries and this approach can be extended to other porous carbon-nitrogen structures.

Keyword:

Anode materials B-doped g-CN Density functional theory K-ion batteries Na

Community:

  • [ 1 ] [Xia, Xiaoying]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Yin, Huimin]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Zhang, Yongfan]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Huang, Shuping]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 5 ] [Huang, Shuping]Fuzhou Univ, Fujian Prov Key Lab Electrochem Energy Storage Mat, Fuzhou 350108, Fujian, Peoples R China

Reprint 's Address:

  • [Huang, Shuping]Fuzhou Univ, Coll Chem, Fuzhou 350108, Fujian, Peoples R China;;

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SURFACES AND INTERFACES

ISSN: 2468-0230

Year: 2023

Volume: 36

5 . 7

JCR@2023

5 . 7 0 0

JCR@2023

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:49

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 44

SCOPUS Cited Count: 44

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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