Boron-Based Layered Structures for Energy Storage: Abstract No. ENFL-567

Research output: Contribution to conferencePaper


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 languageAmerican English
StatePublished - 2012
EventAmerican Chemical Society. 244th ACS National Meeting - Philadelphia, Pennsylvania
Duration: 19 Aug 201223 Aug 2012


ConferenceAmerican Chemical Society. 244th ACS National Meeting
CityPhiladelphia, Pennsylvania

NREL Publication Number

  • NREL/CP-5900-56381


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