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Title: Evaluation of Mg Compounds as Coating Materials in Mg Batteries

Abstract

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 making 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 mapped 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.

Authors:
; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1492876
Alternate Identifier(s):
OSTI ID: 1560589
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Frontiers in Chemistry
Additional Journal Information:
Journal Name: Frontiers in Chemistry Journal Volume: 7; Journal ID: ISSN 2296-2646
Publisher:
Frontiers Research Foundation
Country of Publication:
Switzerland
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE; Mg batteries; first-principles calculation; density functional theory; coating materials; intercalation batteries; solid electrolytes; multivalent ion batteries

Citation Formats

Chen, Tina, Ceder, Gerbrand, Sai Gautam, Gopalakrishnan, and Canepa, Pieremanuele. Evaluation of Mg Compounds as Coating Materials in Mg Batteries. Switzerland: N. p., 2019. Web. doi:10.3389/fchem.2019.00024.
Chen, Tina, Ceder, Gerbrand, Sai Gautam, Gopalakrishnan, & Canepa, Pieremanuele. Evaluation of Mg Compounds as Coating Materials in Mg Batteries. Switzerland. doi:https://doi.org/10.3389/fchem.2019.00024
Chen, Tina, Ceder, Gerbrand, Sai Gautam, Gopalakrishnan, and Canepa, Pieremanuele. Wed . "Evaluation of Mg Compounds as Coating Materials in Mg Batteries". Switzerland. doi:https://doi.org/10.3389/fchem.2019.00024.
@article{osti_1492876,
title = {Evaluation of Mg Compounds as Coating Materials in Mg Batteries},
author = {Chen, Tina and Ceder, Gerbrand and Sai Gautam, Gopalakrishnan and Canepa, Pieremanuele},
abstractNote = {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 making 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 mapped 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.},
doi = {10.3389/fchem.2019.00024},
journal = {Frontiers in Chemistry},
number = ,
volume = 7,
place = {Switzerland},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.3389/fchem.2019.00024

Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

Figures / Tables:

FIGURE 1 FIGURE 1: Periodic table highlighting the non-transition-metal elements that form binary (and ternary) compounds with Mg (red), including triels (Group IIIA, green), tetrels (Group IVA, light blue), pnictogens (Group VA, yellow), chalcogens (Group VIA, gray), halogens (Group VIIA, orange), and other elements (Hydrogen, purple). We considered all Mg-X binaries andmore » stable Mg-X-Y ternaries, where X and Y are highlighted elements, with the exception of the Mg-X-H chemical space where only Mg-B-H compounds were considered. In addition, we evaluated some compounds containing a non-Mg metal, such as Sc, Ti, Nb, Zr, Al, Ga, and In, because either they are commonly used as coating materials in Li-ion batteries or have been considered as Mg ionic conductors in prior studies.« less

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