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author:

Zou, X. (Zou, X..) [1] | Li, G. (Li, G..) [2] | Wang, Q. (Wang, Q..) [3] | Tang, D. (Tang, D..) [4] | Wu, B. (Wu, B..) [5] | Wang, X. (Wang, X..) [6]

Indexed by:

Scopus

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 first-principles 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. © 2018 Elsevier B.V.

Keyword:

Anode; DFT calculations; Electronic structures; Magnetism; Seebeck

Community:

  • [ 1 ] [Zou, X.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350116, China
  • [ 2 ] [Li, G.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350116, China
  • [ 3 ] [Wang, Q.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350116, China
  • [ 4 ] [Tang, D.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350116, China
  • [ 5 ] [Tang, D.]Institute of Materials Research, Fuzhou University, Fuzhou, 350116, China
  • [ 6 ] [Wu, B.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350116, China
  • [ 7 ] [Wang, X.]College of Materials Science and Engineering, Fuzhou University, Fuzhou, 350116, China

Reprint 's Address:

  • [Zou, X.]College of Materials Science and Engineering, Fuzhou UniversityChina

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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 HC Threshold:284

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 21

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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