Unveiling ionic diffusion in MgNiMnO4 cathode material for Mg-ion batteries via combined computational and experimental studies

  • H. Shasha
  • N. Yatom
  • M. Prill
  • J. Zaffran
  • S. Biswas
  • D. Aurbach
  • M. Caspary TorokerEmail author
  • Y. Ein-EliEmail author
Short Communication


A major challenge in the field of rechargeable Mg batteries is the development of high voltage/high capacity cathode materials. Naturally, a first step in a general search of cathode materials for Mg batteries should be following the plethora of cathode materials relevant to Li-ion batteries. Indeed, several compounds that were thoroughly studied in connection to Li-ion batteries were found to interact reversibly with Mg ions, as well. The functionality of metal ion batteries relies on an efficient ionic transport within the electrodes’ active mass. In this study, we examined the extreme case of the MgNiMnO4 material, using a combination of computational and experimental techniques. The scientific question being raised in this study was whether Mg ions can be extracted electrochemically from this compound. The experiments provided a negative answer and calculations based on density functional theory (DFT) + U showed that indeed Mg ions diffusion in this material is energetically unfavorable. It was confirmed again how computational work can be very useful in predicting barriers for ionic diffusion in hosts and hence, can save much of tedious experimental works.

Graphical abstract

A combination of computational (Density Functional Theory (DFT) + U) and experimental techniques were applied for a modeling of Mg ionic movement in the MgNiMnO4 crystal. We report here that Mg diffusion is energetically unfavorable.


Ionic diffusion Density functional theory DFT + U Mg-ion batteries Transition metal oxides Spinel structure 


Funding information

The work was supported by ISAEF-Israel Strategic Alternative Energy Foundation, INREP-2 [2nd Israel National Research on Electrochemical Propulsion], the Morantz Energy Research Fund, the Nancy and Stephen Grand Technion Energy Program. The guest stay of M. Prill at the Technion was financially supported by the HITEC graduate school exchange program of Forschungszentrum Jülich.

Supplementary material

10008_2019_4401_MOESM1_ESM.docx (280 kb)
ESM 1 (DOCX 279 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Department of Materials Science and EngineeringTechnion-Israel Institute of TechnologyHaifaIsrael
  2. 2.Institute of Energy and Climate Research (IEK-2)JülichGermany
  3. 3.Department of ChemistryBar-Ilan UniversityRamat GanIsrael
  4. 4.Grand Technion Energy ProgramTechnion - Israel Institute of TechnologyHaifaIsrael

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