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author:

Huang, Shi-Ping (Huang, Shi-Ping.) [1] | Zhang, Jing (Zhang, Jing.) [2] | Ren, Yu-Rong (Ren, Yu-Rong.) [3] | Chen, Wen-Kai (Chen, Wen-Kai.) [4] (Scholars:陈文凯)

Indexed by:

EI SCIE

Abstract:

Density functional theory (DFT) were performed to investigate the electronic properties and electrochemical performance of two-dimensional TiVC and TiVCT2 (T = O, F, OH) as lithium-ion anode materials. Two types of TiVC and TiVCT2 (T = O, F, OH) structures, which are ordered double-metal (O-type) and solid-solution metal (S type), were investigated in the present study. The DOS results reveal that all the TiVC and TiVCT2 in the most favorable configurations exhibit metallic character for two types. The lowest diffusion barriers are 0.027 eV and 0.040 eV on two different sides of O-TiVC in this work, which can provide faster charge and discharge rates. In the aspect of storage capacities, the maximum theoretical capacity among these monolayers is 483 mAh g(-1) (for O-TiVC), and TiVC terminated with-O group exhibit relatively high theoretical capacity in O-and S-types (375 mAh g(-1)). However, the capacity will decrease significantly when terminated with-F and -OH groups on the interface. Our calculations suggest that O-TiVC, O-TiVCO2 and S-TiVCO2 are suitable for lithium-ion batteries.

Keyword:

Anode materials First-principles Li-ion battery MXenes Transition-metal carbides

Community:

  • [ 1 ] [Huang, Shi-Ping]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 2 ] [Zhang, Jing]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 3 ] [Chen, Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China
  • [ 4 ] [Ren, Yu-Rong]Changzhou Univ, Sch Mat Sci & Engn, Changzhou 213000, Jiangsu, Peoples R China
  • [ 5 ] [Chen, Wen-Kai]State Key Lab Photocatalysis Energy & Environm, Fuzhou 350116, Fujian, Peoples R China
  • [ 6 ] [Chen, Wen-Kai]Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem FTCC, Xiamen 361005, Fujian, Peoples R China

Reprint 's Address:

  • 陈文凯

    [Chen, Wen-Kai]Fuzhou Univ, Dept Chem, Fuzhou 350116, Fujian, Peoples R China

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Source :

APPLIED SURFACE SCIENCE

ISSN: 0169-4332

Year: 2021

Volume: 569

7 . 3 9 2

JCR@2021

6 . 3 0 0

JCR@2023

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:142

JCR Journal Grade:1

CAS Journal Grade:1

Cited Count:

WoS CC Cited Count: 19

SCOPUS Cited Count: 20

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 7

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