Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 2, Issue 10, Pages 1129-1132Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz200440m
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Funding
- U.S. Department of Energy through the DOE's Office of Energy Efficiency and Renewable Energy Office of the Vehicle Technologies [DE-AC36-08GO28308]
- NREL
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Computational simulations within density functional theory are performed to investigate the potential application of a lithium borocarbide (LiBC) compound as a unique material for lithium ion batteries. The graphene-like BC sheets are predicted to be Li+ intercalation hosts with the Li ion capacity surprisingly surpassing that of graphite. Here, the layered LixBC structure is preserved with x >= 0.5, indicating that half of the Li ions in the LiBC compound are rechargeable. Furthermore, the intercalation potential (equilibrium lithium-insertion voltage of 2.3-2.4 V relative to lithium metal) is significantly higher than that in graphite, allowing Li0.5BC to function as a cathode material. The reversible electrochemical reaction, LiBC reversible arrow Li0.5BC 0.5Li, enables a specific energy density of 1088 W h/kg and a volumetric energy density of 2463 Wh/L. The volume change is less than 3% during the charging and discharging process. This discovery could lead to the development of a unique high-capacity LiBC Li ion cathode material.
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