FY2010 - Oak Ridge National Laboratory

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Director’s R&D Fund— Energy Storage Results and Accomplishments Progress has been made toward the development of a high-specific-energy density, rechargeable aluminum or aluminum-ion battery. A new rechargeable battery concept, the Al/λ-Mn 2 O 4 cell, Anode: Al + 7 [AlCl 4 ] - ↔ 4 [Al 2 Cl 7 ] - + 3 e - Cathode: Mn 2 O 4 + 4 [Al 2 Cl 7 ] - + 3 e - ↔ AlMn 2 O 4 + 7 [AlCl 4 ] - Net reactor: Al + Mn 2 O 4 ↔ AlMn 2 O 4 where a room-temperature ionic liquid ethylmethylimidazolium chloride-aluminumtrichloride (EMIC- AlCl 3 ) is used as an electrolyte, is being investigated. This system will have several advantages over current lithium-ion battery designs and previous attempts to develop aluminum batteries: higher energy density due to the tri-electron reaction of aluminum, lower cost because of abundant aluminum resources, safer operation owing to nonflammable ionic liquids, and elimination of the issues of oxide film and hydrogen evolution on aluminum battery anodes which plagued aluminum in aqueous electrolytes. The electrochemical windows of 1-ethyl-3-methyl imidazolium chloride (EMIC)-AlCl 3 melts as a function of the ratio of excess AlCl 3 to Cl - has been determined, and investigations of the columbic efficiency of aluminum deposition and dissolution and the cycleability of aluminum dissolution and deposition were determined by voltammetry measurements in an acidic melt of EMIC-AlCl 3 . The aluminum anode is prepared by mechanically removing the surface oxide film with a polishing treatment. The electrochemical behavior of aluminum metal in an acidic melt (rich in AlCl 3 ) was studied by cyclic voltammetry (CV). A sequence of 100 CV cycles at a low scan rate was used to study aluminum dissolution and deposition on an aluminum anode. The results validate the good cycleability of this reaction. Two cathode material candidates, spinel λ-MnO 2 and AlMn 2 O 4 , are being investigated in terms of structure, redox reactions, and reversibility. The redox behavior of a λ-MnO 2 electrode was determined in acid melt. The cell open circuit voltage (OCV) measured when no current is flowing, is 2.0 V. The redox peaks show λ-MnO 2 is active in an acid melt, but the mechanism needs further investigation. The redox behavior of the AlMn 2 O 4 electrode was also investigated in acid melt. The OCV is 0.7V, and the redox peaks show the possibility of Al 3+ intercalation in AlMn 2 O 4 spinel structure. In summary, an acidic EMIC-AlCl 3 melt is suitable as electrolyte of this new battery but limited by a narrow electrochemical window. Aluminum anode shows good reversibility in acid melt, while dendrite formation is still a problem for long-term operation. λ-MnO 2 and AlMn 2 O 4 are potential cathode candidates, but the redox mechanism and reversibility need further investigation. In addition to continuing the investigations in progress, we will investigate improved ionic liquid-based electrolytes that do not utilize the AlCl 4 - anion and optimize their rate capability in an effort to improve the cathode performance. Information Shared Brown, G. M., M. P. Paranthaman, S. Dai, N. J. Dudney, A. Mantharam, T. J. McIntyre, and X. Sun. 2010. “A High Energy Density Aluminum Battery.” U.S. Patent Application 12/895, 487, filed September 30. 160
Director’s R&D Fund— Energy Storage 05566 Predictive System Simulation Capability for Evaluating Safety and Performance of Batteries Sreekanth Pannala, Jagjit Nanda, Adrian Sabau, Hassina Z. Bilheux, Partha Mukherjee, Srikanth Allu, Christian Shaffer, John A. Turner, William A. Shelton, and Nancy J. Dudney Project Description The batteries of the future require higher energy/power densities (e.g., to displace the gasoline engine), lower cost, longer life, and a smaller footprint (e.g., store solar energy) while retaining safety. These improvements will be primarily the result of new materials, device architectures, and processing techniques. There are significant safety concerns associated with an increase in performance as the electrodes pack more energy and are in closer proximity to each other (e.g., 3D architectures). In this project, we are developing a predictive system-level (macroscopic) 3D petascale simulation tool based on rigorous averaging procedures to model batteries. This detailed simulation capability will model the coupled multiphysics phenomena (charge and thermal transport, electrochemical reactions, and mechanical stresses) across the porous 3D structure of the electrodes (cathodes and anodes) and the solid or liquid electrolyte system while including the nanoscale effects through closures based on resolved quantities. The simulation tool will be validated both at the full-cell level as well as at the secondary particle level and give an unprecedented capability to study the interplay between the particle-scale effects to the overall performance and the safety of the batteries. This tool fills a critical void in the simulation space and gives ORNL a unique capability. Mission Relevance Advanced batteries are critical to solving the nation's quest for clean energy and independence from foreign oil. This has become a central DOE mission, and through this project we are planning the development of predictive models for system-level simulations of batteries both at the cell level and the pack level. In particular, this project will address the issue of safety and performance of batteries by providing insight into particle and cell-level interactions. The project is of direct relevance to the proposed energy innovation hub for electrical storage, Advanced Research Projects Agency–Energy (ARPA-E) solicitations, and many other programs in the DOE Office of Energy Efficiency and Renewable Energy and the DOE Office of Basic Energy Sciences. In addition, there is tremendous interest in portable storage for Department of Defense needs. Results and Accomplishments The milestones for the first year are (1) derivation of a consistent set of multidimensional governing equations for batteries for mass, species, charge, and energy conservation, (2) implementation of the same in a scalable computational framework, and (3) validation of the simulations against data available from cell experiments, micro-Raman, and neutron tomography. During this year, parallel but well-coordinated and integrated activities have been pursued to not only develop multidimensional simulation tools for batteries but also pursue novel experimental techniques to gather necessary data to validate the models. We pursued activities to (1) develop unified formulation for electrochemical storage devices; (2) implement this formulation in two different codes: a multiphase flow code (MFIX) and a derivative of a nuclear fuel simulation code (AMP); (3) apply the above to a lithium-ion battery (LIB), supercapacitor, and Li-Air cathode; (4) obtain cell-level characteristics from experiments to get necessary in-house validation data; (5) perform a detailed spatial map of the lithium using neutron imaging and micro-Raman to obtain data beyond cell-level global characterization; and (6) explore the Cantera chemical reactions database and evaluate the same and generate a plan for adopting the same for electrochemical reactions. 161
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FY2010 - Oak Ridge National Laboratory

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