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Original Research ARTICLE Provisionally accepted The full-text will be published soon. Notify me

Front. Chem. | doi: 10.3389/fchem.2019.00024

Evaluation of Mg compounds as coating materials in Mg batteries

Tina Chen1, Gerbrand Ceder1,  Sai Gautam Gopalakrishnan2* and  Pieremanuele Canepa3*
  • 1Department of Materials Science and Engineering, College of Engineering, University of California, Berkeley, United States
  • 2Department of Mechanical and Aerospace Engineering, Princeton University, United States
  • 3Department of Materials Science and Engineering, Faculty of Engineering, National University of Singapore, Singapore

Mg batteries utilizing a Mg metal anode with a high-voltage intercalation cathode define a potential pathway toward energy storage with high energy density. However, the realization of Mg batteries is plagued by the instability of existing electrolytes against the Mg-metal anode and high-voltage cathode materials. One viable solution to this problem is the identification of protective coating materials that could effectively separate the distinct chemistries of the metal-anode and the cathode materials from the electrolyte. Using first-principles calculations we map the electrochemical stability windows for non-redox-active Mg binary and ternary compounds in order to identify potential coating materials for Mg batteries. Our results identify Mg-halides and Mg(BH4)2 as promising anode coating materials based on their significant reductive stability. On the cathode side, we single out MgF2, Mg(PO3)2 and MgP4O11 as effective passivating agents.

Keywords: Mg batteries, first-principles caculation, Density functinal theory, Coating materials, Intercalation batteries, solid electrolytes, Multivalent ion batteries

Received: 12 Nov 2018; Accepted: 10 Jan 2019.

Edited by:

Federico Cesano, University of Turin, Italy

Reviewed by:

Timothy S. Arthur, Toyota (United States), United States
Fride Vullum-Bruer, Norwegian University of Science and Technology, Norway
Michael Salama, Bar-Ilan University, Israel  

Copyright: © 2019 Chen, Ceder, Gopalakrishnan and Canepa. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence:
Dr. Sai Gautam Gopalakrishnan, Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, 08544-5263, New Jersey, United States,
Prof. Pieremanuele Canepa, Department of Materials Science and Engineering, Faculty of Engineering, National University of Singapore, Singapore, 117575, Singapore,