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author:

Zhou, Sheng-Hua (Zhou, Sheng-Hua.) [1] | Zhang, Jing (Zhang, Jing.) [2] | Ren, Zhen-Zhen (Ren, Zhen-Zhen.) [3] | Gu, Jia-Fang (Gu, Jia-Fang.) [4] | Ren, Yu-Rong (Ren, Yu-Rong.) [5] | Huang, Shuping (Huang, Shuping.) [6] (Scholars:黄淑萍) | Lin, Wei (Lin, Wei.) [7] (Scholars:林伟) | Li, Yi (Li, Yi.) [8] (Scholars:李毅) | Zhang, Yong-Fan (Zhang, Yong-Fan.) [9] (Scholars:章永凡) | Chen, Wen-Kai (Chen, Wen-Kai.) [10] (Scholars:陈文凯)

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Scopus SCIE

Abstract:

By using means of density functional theory calculations, we reported the heterostructure consisting of monolayer MoSSe and graphene, as a promising anode material for lithium ion batteries. We investigated the adsorption and diffusion of lithium atoms in the MoSSe and MoSSe_graphene heterostructures, and we found that the combination with graphene makes the lithium atoms' adsorption more stable, meanwhile, the diffusion barriers on the surface are lower than that at the interface, which are comparable to the barriers on the corresponding monolayers. The maximum lithium storage capacity of the heterostructure is enhanced to 390 mAh/g. Our work made a comparison with all the typical structures of MoSSe and MoSSe_graphene, and suggests that the S side of MoSSe-2 combined with graphene and the Se side of MoSSe-2 combined with graphene are the promising materials for their higher lithium capacity and charge/discharge rates.

Keyword:

Community:

  • [ 1 ] [Zhou, Sheng-Hua]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 2 ] [Zhang, Jing]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 3 ] [Ren, Zhen-Zhen]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 4 ] [Huang, Shuping]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 5 ] [Lin, Wei]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 6 ] [Li, Yi]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 7 ] [Zhang, Yong-Fan]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 8 ] [Chen, Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 9 ] [Chen, Wen-Kai]State Key Lab Photocatalysis Energy & Environm, Fuzhou 350116, Fujian, Peoples R China
  • [ 10 ] [Chen, Wen-Kai]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem FTCC, Xiamen 61005, Fujian, Peoples R China
  • [ 11 ] [Gu, Jia-Fang]Fuzhou Univ, Zhicheng Coll, Dept Chem Engn, Fuzhou 350002, Fujian, Peoples R China
  • [ 12 ] [Ren, Yu-Rong]Changzhou Univ, Jiangsu Collaborat Innovat Ctr Photovolat Sci & E, Sch Mat Sci & Engn, Changzhou 213164, Jiangsu, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen, Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China;;[Chen, Wen-Kai]State Key Lab Photocatalysis Energy & Environm, Fuzhou 350116, Fujian, Peoples R China;;[Chen, Wen-Kai]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem FTCC, Xiamen 61005, Fujian, Peoples R China

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Source :

CHEMICAL PHYSICS

ISSN: 0301-0104

Year: 2020

Volume: 529

2 . 0 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:160

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 19

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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