Bi- and Cu-Modified $\delta $-MnO$_{\mathrm{2}}$ Electrodes in Rechargeable Zn/MnO$_{\mathrm{2}}$ Batteries: An \textit{Ab Initio} study.

POSTER

Abstract

Despite experimental evidence of the influence of Bi and Cu additives on the performance of rechargeable Zn/MnO$_{\mathrm{2}}$ batteries, the mechanism by which these additives affect the rechargeability and cyclability of the $\delta $-MnO$_{\mathrm{2}}$ electrode has not been explained in detail. We apply first-principles computational methods based on density functional theory to study the electrochemical properties of Bi- and Cu-modified delta-MnO$_{\mathrm{2}}$ electrodes in rechargeable Zn/MnO$_{\mathrm{2}}$ batteries. Our calculations show the possibility of formation of Bi-Mn and Cu-Mn oxides in Bi/Cu-modified $\delta $-MnO$_{\mathrm{2}}$ 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 MnO$_{\mathrm{2}}$ electrode.

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

Authors

  • Birendra Ale Magar

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

  • Nirajan Paudel

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

  • Timothy N. Lambert

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

  • Igor Vasiliev

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