First Principle Studies on the Cycling Mechanism of MnO<sub>2</sub> Modified with Bi, Cu, and Mg in Rechargeable Zn/MnO<sub>2</sub> Batteries.
ORAL
Abstract
Large-scale electrical energy storage is essential for seamless integration of intermittent renewable energy sources into the power grid. Rechargeable alkaline Zn/MnO2 batteries hold great promise for electrical energy storage and power grid applications due to their high energy density, non-toxicity, and low cost. Bi and Cu additives are known to significantly extend the cycle life and increase the capacity of MnO2 electrodes in rechargeable Zn/MnO2 batteries. However, the mechanism of interaction of Bi and Cu with the MnO2 cathode material is not completely understood. To investigate the influence of chemical additives on the rechargeability and cyclability of MnO2 electrodes, we calculated the geometries and formation enthalpies for a wide variety of crystal structures of MnO2 modified with Bi, Cu, and Mg using ab initio computational methods based on density functional theory. The results of our calculations suggest that reversible transitions between the layered and spinel phases could play an important role in the cycling mechanism of chemically modified MnO2 cathodes.
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Presenters
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Birendra Ale Magar
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, NM
Authors
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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
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Igor Vasiliev
New Mexico State University, Department of Physics, New Mexico State University, Las Cruces, NM