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- Title
Li<sub>2</sub>C<sub>2</sub>, a High-Capacity Cathode Material for Lithium Ion Batteries.
- Authors
Tian, Na; Gao, Yurui; Li, Yurong; Wang, Zhaoxiang; Song, Xiaoyan; Chen, Liquan
- Abstract
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≡C bond tends to rotate to form C4 (C≡C···C≡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.
- Subjects
ALKALINE earth metals; LITHIUM-ion batteries; CARBIDES; DENSITY functional theory; ALKALI metal ions
- Publication
Angewandte Chemie, 2016, Vol 128, Issue 2, p654
- ISSN
0044-8249
- Publication type
Article
- DOI
10.1002/ange.201509083