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Making Batteries Better Peter Kroll, University of Texas at Arlington, DMR 0907117

Making Batteries Better Peter Kroll, University of Texas at Arlington, DMR 0907117. Outcome : Through computer simulations researchers at UT Arlington provide insights into high-capacity Li-batteries and suggest nanostructured ceramics for efficient Li-storage.

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Making Batteries Better Peter Kroll, University of Texas at Arlington, DMR 0907117

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  1. Making Batteries BetterPeter Kroll, University of Texas at Arlington, DMR 0907117 Outcome: Through computer simulations researchers at UT Arlington provide insights into high-capacity Li-batteries and suggest nanostructured ceramics for efficient Li-storage Extended computer simulations have identified the mechanisms responsible for Li “loss” and relate them to defects in the disordered structure of SiCO. The group at UT Arlington also found new crystal structures via “computational crystallography” that would be superior to other materials currently used. In collaboration with experimentalists the researchers plan to realize the new material. Impact: The results identify sources responsible for significant loss of Li metal in novel Li-ion batteries. This may help to reduce costs, increase efficiency by up to 50%, and extend the life-time of Li-ion batteries used in critical applications. Explanation: New anode materials for Li-ion batteries, based on a polymer-derived SiCOceramic, provide potentially a three-fold higher storage capacity of Li than commercial graphite anodes. A major drawback of the new material is a loss of 1/3 of Li during the first charge.

  2. Computational Optimization of Materials for Li StoragePeter Kroll, University of Texas at Arlington, DMR 0907117 Discovery: Despite the presence of dispersed “free” graphite in SiCO ceramics, the mechanism of Li storage in is very different due to the presence of Si-O-Si bonds: Quantum-chemical calculations reveal that Li storage occurs via Li+-O bonds, while the electron are promoted to unfilled states. “Loss” of Li is related to defect states, while reversible Li storage is a fortuitous balance between Li+-O bond energy and electron promotion energy. Tailoring the energy of available unfilled states by crystal engineering will yield materials with optimized storage capacity. Outcome: A simple rational for the mechanism of Li storage in SiCO ceramics based on electronic structure calculations –– a pathway to new anode materials with optimized nanostructure for efficient Li-storage

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