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Author:

Zhang, W. X. (Zhang, W. X..) | He, W. H. (He, W. H..) | Li, T. T. (Li, T. T..) | Zhao, J. W. (Zhao, J. W..) | He, C. (He, C..)

Indexed by:

SCIE EI Scopus

Abstract:

Alkali-metal (AM) ion batteries have been attracting great attention due to the high specific capacity, fast charging rate, and good reversibility. In this work, the adsorption and diffusion of Li, Na, and K atoms on a twodimensional (2D) group-IV monochalcogenide, germanium selenium nanosheet (GeSeNS), have been systematically investigated by first-principles calculations. The considered AM atoms could form strong binding and exist in stable configuration with GeSeNS. A semiconducting to metallic transition induces an excellent electrical conductivity after AM intercalation on GeSeNS, that is essential for an optimal anode material. Our results show that the low energy barriers of AM atoms diffusion along zigzag direction are 0.329 (Li), 0.175 (Na) and 0.132 (K) eV, respectively, which are lower than values of the commercial graphite anode material and corresponding to ultrafast charge/discharge capability. The average voltages are about 1.82, 1.45 and 1.28 V for the LixGeSe, NaxGeSe and KxGeSe systems, respectively. Hence, our results suggest that GeSeNS could be a potential electrode material for application in low-cost AM ion batteries with a high rate capability and high charging voltage, thus encouraging further experimental work.

Keyword:

2D materials Adsorption Alkali-metal ion batteries Diffusion First-principles calculations

Author Community:

  • [ 1 ] [Zhang, W. X.; He, W. H.; Zhao, J. W.] Changan Univ, Sch Mat Sci & Engn, Xian 1710064, Shaanxi, Peoples R China
  • [ 2 ] [Li, T. T.; He, C.] Xi An Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China
  • [ 3 ] [Zhang, W. X.]Changan Univ, Sch Mat Sci & Engn, Xian 1710064, Shaanxi, Peoples R China
  • [ 4 ] [He, W. H.]Changan Univ, Sch Mat Sci & Engn, Xian 1710064, Shaanxi, Peoples R China
  • [ 5 ] [Zhao, J. W.]Changan Univ, Sch Mat Sci & Engn, Xian 1710064, Shaanxi, Peoples R China
  • [ 6 ] [Li, T. T.]Xi An Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China
  • [ 7 ] [He, C.]Xi An Jiao Tong Univ, Sch Mat Sci & Engn, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China

Reprint Author's Address:

  • [He, C.]State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi'an Jiaotong University, Xi'an; 710049, China;;

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Source :

JOURNAL OF SOLID STATE CHEMISTRY

ISSN: 0022-4596

Year: 2019

Volume: 277

Page: 17-24

2 . 7 2 6

JCR@2019

3 . 4 9 8

JCR@2020

ESI Discipline: CHEMISTRY;

ESI HC Threshold:104

JCR Journal Grade:3

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 7

SCOPUS Cited Count: 7

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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