In:
Angewandte Chemie, Wiley, Vol. 128, No. 2 ( 2016-01-11), p. 654-658
Abstract:
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.
Type of Medium:
Online Resource
ISSN:
0044-8249
,
1521-3757
DOI:
10.1002/ange.201509083
Language:
German
Publisher:
Wiley
Publication Date:
2016
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