<i>Ab Initio</i> Study of the Discharge Mechanism of Bi- and Cu- Modified MnO<sub>2</sub>/Zn Rechargeable Batteries.

ORAL

Abstract

Bi and Cu additives have a great influence on the performance of rechargeable Zn/MnO2 batteries, however, the mechanism by which these additives affect the rechargeability and cyclability of the MnO2 electrode has not been explained in detail. We applied first-principles computational methods based on density functional theory to study the discharge mechanism of Bi- and Cu-modified δ-MnO2 electrodes in rechargeable Zn/MnO2 batteries. Our calculations show the possibility of formation of Bi-Mn and Cu-Mn oxides in Bi/Cu-modified δ-MnO2 cathodes during battery cycling. The results of our study suggest that the formation of intermediate Bi-Mn and Cu-Mn oxides could reduce the rate of accumulation of irreversible redox reaction products in the MnO2 electrode.

*This work was supported by the LDRD program at Sandia National Laboratories and by the U.S. DOE OE Energy Storage Program.

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Presenters

  • Birendra Ale Magar

    • Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003
    • New Mexico State Univ

Authors

  • Birendra Ale Magar

    • Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003
    • New Mexico State Univ

  • Nirajan Paudel

    • Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003

  • Timothy N. Lambert

    • Department of Materials, Devices, and Energy Technologies, Sandia National Laboratories, Albuquerque, New Mexico 87185
    • Department of Materials, Devices, and Energy Technologies, , Sandia National Laboratories

  • Igor Vasiliev

    • New Mexico State Univ
    • Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003