FY2010 - Oak Ridge National Laboratory

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Director’s R&D Fund— Energy Storage electrical energy storage devices by focusing on a few key processes that underlie the electrochemical performance of advanced lithium batteries. Results and Accomplishments A number of facilities and instruments have been developed and put in to operation that advance our technical capabilities in the area of electrical energy storage research, particularly in the area of lithium batteries. A liquid flow cell was developed for the Hitachi HF3300 TEM/STEM instrument by Hummingbird Scientific, and initial tests were conducted using a platinum-based catalyst in conductive saline solution. From the initial assessments, the liquid cell provided a resolution of less than 3 nm. A battery test facility is currently operational and is equipped with instruments for assembling and characterizing energy storage devices such as batteries, specifically lithium ion batteries, and capacitors. A suite of instrumentation has been installed including a fully functional glove box that permits assembly of energy storage devices under inert atmospheres, an automatic crimper reproducibly assemble coin cells, and a coin cell disassembling tool to characterize samples after cycling. In addition, two instruments are presently in use to characterize coin cells—a Maccor battery test system and Solartron analytical system—that are both fully automated systems with multiple channels for battery testing and electrochemical measurements. Our computational modeling focused on understanding the properties of novel electrochemical window electrolytes. The operation of lithium-ion batteries depends on the high electrochemical window of the nonaqueous electrolyte such as ethylene carbonate and propylene carbonate, which have a voltage window of less than 5 V. To achieve higher voltages and hence high energy density, new electrolytes must be developed. Sulfones represent a type of electrolyte with a voltage window higher than 5 V. To further improve upon the sulfones, which showed wide electrochemical stability windows in excess of 5.0 V vs. Li/Li+, we used quantum mechanical calculations to explore how substitution by fluorine affects the HOMO-LUMO gap, which is related to the reduction-oxidation properties of the electrolyte. We found that substituting the three hydrogen atoms on one methyl group of methoxyethylmethyl sulfone (MEMS) with fluorine increases the HOMO-LUMO gap from 6.4 eV to 7.0 eV, which indicates better resistance to redox chemistry. However, we found that replacing all the hydrogen atoms in the molecule with fluorine actually decreases the HOMO-LUMO gap to 5.8 eV. These computational results indicate a delicate control of the electrolyte property by substitution and offer a useful guide for directing our synthesis effort towards the right target. Finally, a Bruker ElexSYS E580 electron paramagnetic resonance (EPR) system has been installed that couples pulsed and continuous-mode operation capabilities with a wide temperature range from 4 K to 450 K to probe materials with unpaired electrons such as free radicals as well as many transition metal ions. Free radicals play an important role in the formation of solid electrolyte interphase (SEI) layers, which makes EPR a valuable technique in battery research. Initial experiments using the EPR, which were essentially a response to the significant interest from ORNL users, focused on paramagnetic catalyst samples. As an example of effectiveness of this technique, EPR spectra were obtained at three different temperatures for an MFI-zeolite sample with iron and copper substituted into the matrix to modify the catalytic properties of the material. Using the low-temperature capabilities of the instrument, we resolved the hyperfine features of the copper species and measured the presence of the iron. 154
Director’s R&D Fund— Energy Storage 05428 Tough Electrolytes for Batteries—Composites Inspired by Nature Nancy J. Dudney, Wyatt Tenhaeff, Adrian Sabau, Sergiy Kalnaus, Kelly Perry, Karren L.More, Kunlun Hong, Xiang Yu, John Anker, Jimmy Mays, Suxiang Deng, Erik Herbert, George Pharr, and Stephen Paddison and Brad Habenicht Project Description All solid state batteries will be far safer than current lithium-ion technology containing flammable electrolytes. However dry polymer, glass, and ceramic electrolytes are all at least tenfold too resistive; plus they are prone to fail by fracture or by incursion of lithium dendrites. Forming a composite may be the solution, particularly if both components are lithium ion conductors. Composites with submicron laminar and fiber features will be fabricated using poly(ethyleneoxide)-based electrolytes, poly(cyclohexadiene)-based block co-polymer, and lithium phosphorus oxynitride (Lipon) glass. Ion transport within and across the phase boundaries will be studied with particular attention to the effect of the second phase on the polymer crystallinity, which can have a huge effect on the cation and anion transport. Simulation of the transport and mechanical properties will guide the design of promising materials and structures. Mechanical properties will be evaluated by microindentation and by cycling performance in battery half cells. Success will open new options for lithium-air battery and advanced battery architectures. Mission Relevance This project will investigate the scientific and technical potential of preparing composites of inorganic and polymer materials as solid state electrolytes for rechargeable lithium batteries. Electrical energy storage is identified as a critical need for the U.S. energy portfolio and as such is highly relevant to the DOE mission (Office of Basic Energy Sciences and Office of Energy Efficiency and Renewable Energy) and other federal agencies including the Department of Defense and the Department of Homeland Security. With an improved solid electrolyte, development of batteries using a metallic lithium anode should become safer and cost-effective. This will provide enhanced energy density and cycle life for transportation as well as storage for renewable energy. Results and Accomplishments Good progress has been made on the first three of five milestones. Bilayers of thin films of Lipon and two different PEO+LiClO 4 -based electrolytes (
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FY2010 - Oak Ridge National Laboratory

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