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author:

Lin, Junxiong (Lin, Junxiong.) [1] | Li, Minglin (Li, Minglin.) [2] | Lv, Zhi (Lv, Zhi.) [3] | Luo, Jing (Luo, Jing.) [4] | Wu, Bo (Wu, Bo.) [5] | Hong, Ruoyu (Hong, Ruoyu.) [6]

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EI

Abstract:

Nickel-rich ternary layered cathodes for lithium-ion batteries are promising and widely used materials, with high energy density and discharge capacity. However, nickel-rich cathodes present serious mixing and structural instability. At present, doping is one of the most effective modification methods. We studied the modification of high-valence elements Nb5+ and V5+ doped in LiNi0.89Co0.055Mn0.055O2 (NCM911) through first-principles calculation and analyzed the structure and electrochemical mechanism of the material at the atomic level. It was found that the electrochemical performance of the doped material was improved. The dopants effectively shortened the bandgap of the material and inhibited the formation of oxygen vacancies. In addition, through the calculation of Li+ diffusion paths, V doping more efficiently reduced the diffusion barrier of Li+ [~15% decrease in oxygen dumbbell hop (ODH) path and ~40% decrease in tetrahedral site hop (TSH) path], which is conducive to the diffusion of Li+. This theoretical study provides insights into the dopants of high-valence transition metals and is a necessary complement to experimental research. © 2023, The Minerals, Metals & Materials Society.

Keyword:

Cathodes Diffusion barriers Electric discharges Lithium-ion batteries Transition metals

Community:

  • [ 1 ] [Lin, Junxiong]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou; 350116, China
  • [ 2 ] [Li, Minglin]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou; 350116, China
  • [ 3 ] [Li, Minglin]International Joint Laboratory on Intelligent Sensing and Robotics, Fuzhou University, Fuzhou; 350116, China
  • [ 4 ] [Lv, Zhi]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou; 350116, China
  • [ 5 ] [Luo, Jing]School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou; 350116, China
  • [ 6 ] [Wu, Bo]School of Materials Science and Engineering, Fuzhou University, Fuzhou; 350116, China
  • [ 7 ] [Hong, Ruoyu]College of Chemical Engineering, Fuzhou University, Fuzhou; 350116, China

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Source :

Journal of Electronic Materials

ISSN: 0361-5235

Year: 2023

Issue: 12

Volume: 52

Page: 7833-7841

2 . 2

JCR@2023

2 . 2 0 0

JCR@2023

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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