Ab Initio Study of the Discharge Mechanism of CuO Cathodes Modified with Bi<sub>2</sub>O<sub>3</sub> in Zn/CuO Batteries
ORAL
Abstract
Recent progress in the development of rechargeable alkaline Zn/CuO batteries has generated a high level of interest in the studies of the electrochemical properties of CuO cathodes. Experimental studies have shown a significant influence of Bi2O3 additives on the cyclability of CuO cathodes in Zn/CuO batteries. However, the mechanism of this influence is not completely understood. We apply ab initio methods based on density functional theory to study the mechanism of interaction of Bi2O3 additives with the CuO cathode material. Using the results of our calculations, we examine the structural and chemical changes occurring in CuO and CuO-Bi2O3 cathodes during the battery discharge and investigate the possibility of the formation of Bi- and Cu-containing intermediate phases in the cathode.
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Presenters
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Krishna Acharya
New Mexico State University
Authors
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Krishna Acharya
New Mexico State University
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Nirajan Paudel
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003
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Birendra A Magar
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003
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Timothy N Lambert
Sandia National Laboratories, Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185
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Igor Vasiliev
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003