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Li 2 C 2 , a High‐Capacity Cathode Material for Lithium Ion Batteries
Author(s) -
Tian Na,
Gao Yurui,
Li Yurong,
Wang Zhaoxiang,
Song Xiaoyan,
Chen Liquan
Publication year - 2016
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201509083
Subject(s) - lithium (medication) , alkali metal , cathode , carbide , density functional theory , materials science , ionic bonding , metal , inorganic chemistry , ion , electrode , battery (electricity) , chemistry , computational chemistry , thermodynamics , composite material , organic chemistry , metallurgy , medicine , endocrinology , power (physics) , physics
As a typical alkaline earth metal carbide, lithium carbide (Li 2 C 2 ) has the highest theoretical specific capacity (1400 mA h g −1 ) among all the reported lithium‐containing cathode materials for lithium ion batteries. Herein, the feasibility of using Li 2 C 2 as a cathode material was studied. The results show that at least half of the lithium can be extracted from Li 2 C 2 and the reversible specific capacity reaches 700 mA h g −1 . The CC bond tends to rotate to form C4 (CC⋅⋅⋅CC) 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.