• Complex
  • Title
  • Keyword
  • Abstract
  • Scholars
  • Journal
  • ISSN
  • Conference
搜索

Author:

Liang, Xing-hua (Liang, Xing-hua.) | Huang, Mei-hong (Huang, Mei-hong.) | Zhao, Yu-chao (Zhao, Yu-chao.) | Wang, Yu-jiang (Wang, Yu-jiang.) | Tang, Fa-wei (Tang, Fa-wei.)

Indexed by:

Scopus SCIE

Abstract:

The structural and electronic properties of cation doping on the spinel LiMn2O4 were investigated by the first-principles theory. The calculated results indicate that due to the formation energy of LiAl0.5Mn1.5O4 is the smallest, the structure of LiAl0.5Mn1.5O4 may be the most stable material, so the cycle performance may be the best. Both Cr-O and Sr-O bonds are longer than Co-O and Al-O bonds, thereby the cycle performance of LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4 may be better. For LiCr0.5Mn1.5O4 and LiSr0.5Mn1.5O4, the charge density among Sr, Cr, Mn and O atoms decreases, so the partial charge from Sr, Cr, Mn and O atoms is centralized near Li-site atoms, which is beneficial to the transition of lithium. Therefore the electronic conductivity of LiCr0.5Mn1.5O4 and LiSr0.5Mn1.5O4 is improved. For LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4, the charge overlap around Mn, Ni and O atoms significantly increased, the charge of Co, Al, Mn and O atoms formed Co-O, Al-O and Mn-O stable bonds, therefore LiAl0.5Mn1.5O4 and LiCo0.5Mn1.5O4 structural stability is dramatically increased and may behave better electronic properties and more capacity.

Keyword:

formation energy spinel LiMn2O4 first-principles charge density

Author Community:

  • [ 1 ] [Liang, Xing-hua]Guangxi Univ Sci & Technol, Guangxi Key Lab Automobile Components & Vehicle T, Liuzhou 545006, Peoples R China
  • [ 2 ] [Huang, Mei-hong]Guangxi Univ Sci & Technol, Guangxi Key Lab Automobile Components & Vehicle T, Liuzhou 545006, Peoples R China
  • [ 3 ] [Zhao, Yu-chao]Guangxi Univ Sci & Technol, Guangxi Key Lab Automobile Components & Vehicle T, Liuzhou 545006, Peoples R China
  • [ 4 ] [Wang, Yu-jiang]Guangxi Univ, Coll Mech Engn, Nanning 530004, Peoples R China
  • [ 5 ] [Tang, Fa-wei]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Liang, Xing-hua]Guangxi Univ Sci & Technol, Guangxi Key Lab Automobile Components & Vehicle T, Liuzhou 545006, Peoples R China

Show more details

Related Keywords:

Source :

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE

ISSN: 1452-3981

Year: 2016

Issue: 11

Volume: 11

Page: 9394-9401

1 . 5 0 0

JCR@2022

ESI Discipline: CHEMISTRY;

ESI HC Threshold:221

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 3

SCOPUS Cited Count: 2

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

Online/Total:560/10625753
Address:BJUT Library(100 Pingleyuan,Chaoyang District,Beijing 100124, China Post Code:100124) Contact Us:010-67392185
Copyright:BJUT Library Technical Support:Beijing Aegean Software Co., Ltd.