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Title: Electrochemically Stable Coating Materials for Li, Na, and Mg Metal Anodes in Durable High Energy Batteries

Abstract

Anodes made of Li, Na, or Mg metal present a rare opportunity to double the energy density of rechargeable batteries. However, these metals are highly reactive with many electrolytes and yield electronically conductive phases that allow continued electrochemical reduction of the electrolyte. This reactivity degrades cell performance over time and poses a safety risk. Surface coatings on metal anodes can limit reactivity with electrolytes and improve durability. In this paper, we screen the Open Quantum Materials Database (OQMD) to identify coatings that exhibit chemical equilibrium with the anode metals and are electronic insulators. We rank the coatings according to their electronic bandgap. We identify 92 coatings for Li anodes, 118 for Na anodes, and 97 for Mg anodes. Only two compounds that are commonly studied as Li solid electrolytes pass our screens: Li 3N and Li 7La 3Hf 2O 12. Many of the coatings that we identify are new to the battery literature. We suggest further study of these coatings to validate their performance in cells.

Authors:
 [1];  [1];  [1]
  1. Northwestern Univ., Evanston, IL (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC), Washington, D.C. (United States). Center for Electrical Energy Storage (CEES); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470186
Grant/Contract Number:  
[AC02-06CH11357]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the Electrochemical Society
Additional Journal Information:
[ Journal Volume: 164; Journal Issue: 14; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University]; Journal ID: ISSN 0013-4651
Publisher:
The Electrochemical Society
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; energy storage (including batteries and capacitors); charge transport; materials and chemistry by design; synthesis (novel materials)

Citation Formats

Snydacker, David H., Hegde, Vinay I., and Wolverton, C. Electrochemically Stable Coating Materials for Li, Na, and Mg Metal Anodes in Durable High Energy Batteries. United States: N. p., 2017. Web. doi:10.1149/2.0371714jes.
Snydacker, David H., Hegde, Vinay I., & Wolverton, C. Electrochemically Stable Coating Materials for Li, Na, and Mg Metal Anodes in Durable High Energy Batteries. United States. doi:10.1149/2.0371714jes.
Snydacker, David H., Hegde, Vinay I., and Wolverton, C. Sat . "Electrochemically Stable Coating Materials for Li, Na, and Mg Metal Anodes in Durable High Energy Batteries". United States. doi:10.1149/2.0371714jes. https://www.osti.gov/servlets/purl/1470186.
@article{osti_1470186,
title = {Electrochemically Stable Coating Materials for Li, Na, and Mg Metal Anodes in Durable High Energy Batteries},
author = {Snydacker, David H. and Hegde, Vinay I. and Wolverton, C.},
abstractNote = {Anodes made of Li, Na, or Mg metal present a rare opportunity to double the energy density of rechargeable batteries. However, these metals are highly reactive with many electrolytes and yield electronically conductive phases that allow continued electrochemical reduction of the electrolyte. This reactivity degrades cell performance over time and poses a safety risk. Surface coatings on metal anodes can limit reactivity with electrolytes and improve durability. In this paper, we screen the Open Quantum Materials Database (OQMD) to identify coatings that exhibit chemical equilibrium with the anode metals and are electronic insulators. We rank the coatings according to their electronic bandgap. We identify 92 coatings for Li anodes, 118 for Na anodes, and 97 for Mg anodes. Only two compounds that are commonly studied as Li solid electrolytes pass our screens: Li3N and Li7La3Hf2O12. Many of the coatings that we identify are new to the battery literature. We suggest further study of these coatings to validate their performance in cells.},
doi = {10.1149/2.0371714jes},
journal = {Journal of the Electrochemical Society},
number = [14],
volume = [164],
place = {United States},
year = {2017},
month = {11}
}

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Cited by: 5 works
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Figures / Tables:

Figure 1 Figure 1: Thermodynamic concepts used for screening compounds. The stable convex hull is shown with a black dashed line. Figure (a) illustrates stability for a candidate compound with respect to the set of nearest-energy competing phases. The competing phases are determined by removing the candidate compound and calculating a hypotheticalmore » convex hull, which is represented by the red dashed line. Figure (b) illustrates equilibrium of a compound with Li metal, which requires a tie line between the compound and Li metal.« less

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