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Influence of Defects and Surfaces on the Electrochemical Performance of MnO2 Cathodes in Rechargeable Alkaline Zn/MnO2 Batteries: A First-Principles Study

  • Nirajan Paudel
    Nirajan Paudel
    Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, United States
  • Birendra Ale Magar
    Birendra Ale Magar
    Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, United States
  • Krishna Acharya
    Krishna Acharya
    Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, United States
  • Timothy N. Lambert
    Timothy N. Lambert
    Department of Photovoltaics and Materials Technology, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States
    Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States
  • , and 
  • Igor Vasiliev*
    Igor Vasiliev
    Department of Physics, New Mexico State University, Las Cruces, New Mexico 88003, United States
    *Email: [email protected]
Cite this: ACS Appl. Energy Mater. 2024, 7, 7, 2767–2778
Publication Date (Web):March 20, 2024
https://doi.org/10.1021/acsaem.3c03200
Copyright © 2024 The Authors. Published by American Chemical Society

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    Abstract

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    Manganese dioxide is a promising cathode material for energy storage applications because of its high redox potential, large theoretical energy density, abundance, and low cost. It has been shown that the performance of MnO2 electrodes in rechargeable alkaline Zn/MnO2 batteries could be improved by nanostructuring and by increasing the concentration of defects in MnO2. However, the underlying mechanism of this improvement is not completely clear. We used an ab initio density functional computational approach to investigate the influence of nanostructuring and crystal defects on the electrochemical properties of the MnO2 cathode material. The mechanism of electrochemical discharge of MnO2 in Zn/MnO2 batteries was studied by modeling the process of H ion insertion into the structures of pyrolusite, ramsdellite, and nsutite polymorphs containing oxygen vacancies, cation vacancies, and open surfaces. Our calculations showed that the binding energies of H ions inserted into the structures of MnO2 polymorphs were strongly affected by the presence of surfaces and bulk defects. In particular, we found that the energies of H ions inserted under the surfaces and attached to the surfaces of MnO2 crystals were significantly lower than those for bulk MnO2. The results of our study provide an explanation for the influence of crystal defects and nanostructuring on the electrochemical reactivity of MnO2 cathodes in rechargeable alkaline Zn/MnO2 batteries.

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