Abstract
Anodes made of Li, Na, orMg 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.
Original language | English (US) |
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Pages (from-to) | A3582-A3589 |
Journal | Journal of the Electrochemical Society |
Volume | 164 |
Issue number | 14 |
DOIs | |
State | Published - 2017 |
Funding
The authors are grateful to M. Thackeray, N. Balsara, and S. Patel for helpful discussions. The authors acknowledge support from The Ford Motor Company and as part of the Center for Electrochemical Energy Science (CEES), an Energy Frontier Research Center (EFRC) funded by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences (Award No. DE-AC02-06CH11357). D.S. also acknowledges fellowship support from North-western’s Hierarchical Materials Cluster Program and from the Institute for Sustainability and Energy at Northwestern (ISEN). V.H. was supported by the National Science Foundation as part of Collaborative Research: Computational Thermochemistry of Compounds (Project DMR-1309957). This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231 as well as the Northwestern University Quest computing resources. The authors are grateful to M. Thackeray, N. Balsara, and S. Patel for helpful discussions. The authors acknowledge support from The Ford Motor Company and as part of the Center for Electrochemical Energy Science (CEES), an Energy Frontier Research Center (EFRC) funded by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences (Award No. DE-AC02-06CH11357).D.S. also acknowledges fellowship support from Northwestern's Hierarchical Materials Cluster Program and from the Institute for Sustainability and Energy at Northwestern (ISEN). V.H. was supported by the National Science Foundation as part of Collaborative Research: Computational Thermochemistry of Compounds (Project DMR-1309957). This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231 as well as the Northwestern University Quest computing resources.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Materials Chemistry
- Surfaces, Coatings and Films
- Electrochemistry
- Renewable Energy, Sustainability and the Environment