FY2010 - Oak Ridge National Laboratory

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Director’s R&D Fund— Energy Storage (oxygen reduction reaction)/OER (oxygen evolution reaction), which has already proved to be a significant flaw in light of very recent discoveries made by us and other groups that solvent decomposition is accountable for much of the observed electrochemical activities. By using a combination of state-of-the-art density functional theory (DFT)–based modeling techniques and synthesis, characterization, and electrochemical testing methods, we will study Li-ORR/OER on representative model catalytic materials. Our study will generate understanding of the fundamental cathode-side electrochemistry and will provide valuable insights for the identification of cathode materials that substantially improve the cyclability of lithium-air batteries. Mission Relevance Lithium-air battery chemistry has been described by DOE as one of the few viable approaches toward reaching the energy density of a liquid hydrocarbon fuel and is one of the very few available battery chemistries that has the potential to extend the range of battery electric vehicles (BEVs) sufficiently to reach the DOE target of 200–300 miles per single charge without adding significant weight to the vehicle and therefore reducing the overall energy efficiency. As such, an efficiently cyclable lithium-air cathode should be of strategic interest to the DOE Office of Energy Efficiency and Renewable Energy vehicle program in the long run, although funding priorities may only partially reflect that in the short run. The fundamental aspects of the lithium-air chemistry should also be aligned with Basic Energy Sciences programs in chemistry. Overall, it represents an important new area worthy of exploration as part of our nation’s future electrical energy generation and storage strategies. Results and Accomplishments In Year 1 we developed a theoretical framework for using extensive DFT results to represent lithium– oxygen surface electrochemistry and successfully constructed functional lithium-air test cells based on stationary graphite foam cathodes and lithium metal anodes. Measurements of discharge and charge I-V curves are now routinely carried out. Nanoparticles of platinum, gold, and MnO 2 catalysts have been synthesized in carbon matrices and tested. We made significant progress in revealing and understanding the fundamental reaction electrochemistry. We evaluated the activity of gold and platinum toward lithium-ORR theoretically. The reduction of molecular O 2 occurs at 1.51 V (vs. Li/Li + ) on gold and 2.04 V on platinum. Lithiation of O 2 significantly weakens the O-O bond, so Li x O species are expected to be the main discharge products instead of Li x O 2 , which means that the surfaces would be left with chemisorbed oxygen upon charging (OER). In subsequent ORR, the stability of the oxygen species is therefore a key factor that determines the overpotential, which is predicted to be smaller on gold than on platinum, in contrast to O 2 . These results were published and represent the first attempt in the literature at theoretical analysis of the lithium-ORR mechanism on metals. Another important discovery that we made is that nickel current collectors, which were employed in many previous studies, can decompose carbonate-based electrolytes, leading to the formation of insoluble lithium-carbon moieties on the cathode. This strongly suggests that the electrochemical activities previously reported for systems using metal current collectors and similar electrolytes were due largely to electrolyte decomposition. These important findings have been described in a manuscript recently accepted by the Journal of the Electrochemistry Society. We have switched to an ORNL proprietary porous conductive graphite foam (made by J. Klett of the Materials Science and Technology Division) as combined cathode and current collector. To better understand the role of carbon itself, we have already begun exploring model carbon materials experimentally and investigating possible lithium–oxygen surface species on several carbon motifs 158
Director’s R&D Fund— Energy Storage theoretically. Preliminary results suggest that the (0001) basal plane of graphite is very inert and offers low ORR activity, whereas edges and defects are substantially more active. A manuscript describing the new findings on carbon is in preparation. Information Shared Xu, Y. 2010. “O 2 reduction by lithium on Au(111) and Pt(111).” J. Chem. Phys. 133, 024703. 05547 A Transformational, High-Energy-Density Secondary Aluminum Ion Battery Gilbert M. Brown, Sheng Dai, Nancy J. Dudney, Hansan Liu, Timothy J. McIntyre, M. Parans Paranthaman, and Xiao-Guang Sun Project Description The objective of this project is to develop an aluminum ion battery that has the voltage and capacity to can make a transformational change in energy storage. Aluminum has attractive properties as an anode for a secondary storage battery, with a theoretical voltage comparable to lithium. Aluminum also has a distinct advantage in energy density (8140 Whr/kg vs 1462 Whr/kg for Li) due to its trivalency. Previous attempts to utilize aluminum anodes in batteries were plagued by high corrosion rates, parasitic hydrogen evolution, and sluggish response due to the formation of an oxide layer on the aluminum electrode surface. To overcome these deficiencies, we will take advantage of new developments in electrolytes and we will develop an advanced electrolyte/electrode composition utilizing room-temperature ionic liquids, resulting in significant improvements in anodic efficiency and therefore battery performance. In this ionic liquid medium, the AlCl - 4 ion will be the predominant anion, and a cathode electrode material will be selected to so that the mobile AlCl - 4 species will be directly intercalated or intercalated as an Al(III) ion. In the first year, materials issues will be addressed, and we will characterize the fundamental cell performance (voltage) and optimize electrolyte composition, anode composition, and cell kinetics. In the second year a prototype battery system will be constructed and optimized to maximize the specific energy output. Mission Relevance There is great interest and motivation for the United States to make a transition from fossil energy–based electricity to the generation from renewable sources such as solar or wind. These sources offer enormous potential for meeting future energy demands. However, the use of electricity generated from these intermittent sources requires efficient electrical energy storage. For large-scale solar- or wind-based electrical generation to be practical, the development of new electrical energy storage systems will be critical to meeting continuous energy demands and effectively leveling the cyclic nature of these energy sources. Among the most critical needs for this nation’s secure energy future are transformational developments in electrical energy storage to include batteries made from novel materials that would increase the level of energy storage per unit volume and decrease dead weight while maintaining stable electrode–electrolyte interfaces. In this project we propose to develop a battery with these characteristics that has the possibility to be transformational. We propose to develop an aluminum ion battery based on an ionic liquid electrolyte. 159
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NEUTRON SCIENCES ..................
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FY2010 - Oak Ridge National Laboratory

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