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作者:

Tian, Na (Tian, Na.) | Gao, Yurui (Gao, Yurui.) | Li, Yurong (Li, Yurong.) | Wang, Zhaoxiang (Wang, Zhaoxiang.) | Song, Xiaoyan (Song, Xiaoyan.) (学者:宋晓艳) | Chen, Liquan (Chen, Liquan.)

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摘要:

As a typical alkaline earth metal carbide, lithium carbide (Li2C2) has the highest theoretical specific capacity (1400 mAhg(-1)) among all the reported lithium-containing cathode materials for lithium ion batteries. Herein, the feasibility of using Li2C2 as a cathode material was studied. The results show that at least half of the lithium can be extracted from Li2C2 and the reversible specific capacity reaches 700 mAhg(-1). The C equivalent to C bond tends to rotate to form C4 (C equivalent to C center dot center dot center dot C equivalent to C) chains during lithium extraction, as indicated with the first-principles molecular dynamics (FPMD) simulation. The low electronic and ionic conductivity are believed to be responsible for the potential gap between charge and discharge, as is supported with density functional theory (DFT) calculations and Arrhenius fitting results. These findings illustrate the feasibility to use the alkali and alkaline earth metal carbides as high-capacity electrode materials for secondary batteries.

关键词:

density functional theory high capacity Li2C2 lithium ion battery

作者机构:

  • [ 1 ] [Tian, Na]Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condense Matter Phys,Inst Phys, Beijing 100190, Peoples R China
  • [ 2 ] [Gao, Yurui]Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condense Matter Phys,Inst Phys, Beijing 100190, Peoples R China
  • [ 3 ] [Wang, Zhaoxiang]Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condense Matter Phys,Inst Phys, Beijing 100190, Peoples R China
  • [ 4 ] [Chen, Liquan]Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condense Matter Phys,Inst Phys, Beijing 100190, Peoples R China
  • [ 5 ] [Li, Yurong]Beijing Univ Technol, Minist Educ China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 6 ] [Song, Xiaoyan]Beijing Univ Technol, Minist Educ China, Key Lab Adv Funct Mat, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

通讯作者信息:

  • [Wang, Zhaoxiang]Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condense Matter Phys,Inst Phys, POB 603, Beijing 100190, Peoples R China

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来源 :

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

ISSN: 1433-7851

年份: 2016

期: 2

卷: 55

页码: 644-648

1 6 . 6 0 0

JCR@2022

ESI学科: CHEMISTRY;

ESI高被引阀值:147

中科院分区:1

被引次数:

WoS核心集被引频次: 26

SCOPUS被引频次: 28

ESI高被引论文在榜: 0 展开所有

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