Abstract
Based on Density Functional Theory simulations, we have studied the boron-based graphite-like materials, i.e., LiBC and MgB2 for energy storage. First, when half of the Li-ions in the LiBC are removed, the BC layered structure is still preserved. The Li intercalation potential (equilibrium lithium-insertion voltage of 2.3-2.4 V relative to lithium metal) is significantly higher than that ingraphite, allowing Li0.5BC to function as a cathode material. The reversible electrochemical reaction, LiBC = Li0.5BC + 0.5Li, enables a specific energy density of 1088 Wh/kg and a volumetric energy density of 2463 Wh/L. Second, 75% of the Mg ions in MgB2 can be removed and reversibly inserted with the layered boron structures being preserved through an in-plane topological transformationbetween the hexagonal lattice domains and triangular domains. The mechanism of such a charge-driven transformation originates from the versatile valence state of boron in its planar form.
Original language | American English |
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Number of pages | 1 |
State | Published - 2012 |
Event | American Chemical Society. 244th ACS National Meeting - Philadelphia, Pennsylvania Duration: 19 Aug 2012 → 23 Aug 2012 |
Conference
Conference | American Chemical Society. 244th ACS National Meeting |
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City | Philadelphia, Pennsylvania |
Period | 19/08/12 → 23/08/12 |
NREL Publication Number
- NREL/CP-5900-56381