Phase Transformations of the MnO<sub>2</sub> Cathode Material in Rechargeable Zn/MnO<sub>2</sub> Batteries: An <i>Ab Initio</i> Study
ORAL
Abstract
Rechargeable alkaline Zn/MnO2 batteries are an attractive solution for large-scale energy storage applications. First-principles density functional computational methods are employed to study the structural transformations of the MnO2 cathode material in rechargeable Zn/MnO2 batteries during cycling. The developed computational model is applied to predict the redox reaction pathways in MnO2 electrodes and to evaluate the influence Bi, Cu, and Mg additives on the electrochemical properties of MnO2. The results of this study suggest the possibility of reversible transitions between the layered and spinel phases of deep-cycled MnO2 modified with Cu and Mg additives. The calculations show that transformation from spinel to a layered phase is enabled by the presence of interstitial water in the crystal structure of metal-intercalated δ-MnO2.
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Presenters
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Igor Vasiliev
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, NM
Authors
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Igor Vasiliev
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, NM
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Birendra Ale Magar
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, NM
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Nirajan Paudel
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, NM
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Timothy N. Lambert
Department of Photovoltaics and Materials Technologies, Sandia National Laboratory, Sandia National Laboratories, Department of Photovoltaics and Materials Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA