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author:

Zou, Xiangda (Zou, Xiangda.) [1] | Li, Guorong (Li, Guorong.) [2] | Wang, Qifan (Wang, Qifan.) [3] | Tang, Dian (Tang, Dian.) [4] (Scholars:唐电) | Wu, Bo (Wu, Bo.) [5] (Scholars:吴波) | Wang, Xin (Wang, Xin.) [6] (Scholars:王欣)

Indexed by:

EI Scopus SCIE

Abstract:

Two-dimensional Cr-group MXene (denoted M2CT2, where M represents a Cr group transition metal, and T means none or O/F functionalization) materials sometimes have intrinsic magnetism and metallicity. Using firstprinciples calculations, the properties of Cr-group MXenes are explored using atom-scale analyses. It is concluded that Cr2CT2 compounds are more stable when spin polarized depending on the case, while Mo2CT2 and W2CT2 are always most stable without magnetism. Besides structural stability, our simulations also predict charge transfer, metallicities, battery performances (capacity, charge-discharge velocity), and thermoelectric properties of Cr-group MXenes. Surprisingly, Cr-group MXenes have superior natures to other popular energy storage materials. Meanwhile, Cr-based MXene (Cr2CT2) has unique advantages such as excellent performance with lightest weight. Our results provide insight into MXene cognate research.

Keyword:

Anode DFT calculations Electronic structures Magnetism Seebeck

Community:

  • [ 1 ] [Zou, Xiangda]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China
  • [ 2 ] [Li, Guorong]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China
  • [ 3 ] [Wang, Qifan]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China
  • [ 4 ] [Tang, Dian]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China
  • [ 5 ] [Wu, Bo]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China
  • [ 6 ] [Wang, Xin]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China
  • [ 7 ] [Tang, Dian]Fuzhou Univ, Inst Mat Res, Fuzhou 350116, Fujian, Peoples R China

Reprint 's Address:

  • 邹翔达 王欣

    [Zou, Xiangda]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China;;[Wang, Xin]Fuzhou Univ, Coll Mat Sci & Engn, Fuzhou 350116, Fujian, Peoples R China

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Source :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

Year: 2018

Volume: 150

Page: 236-243

2 . 6 4 4

JCR@2018

3 . 1 0 0

JCR@2023

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:284

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 17

SCOPUS Cited Count: 21

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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