Journal
SMALL STRUCTURES
Volume 3, Issue 8, Pages -Publisher
WILEY
DOI: 10.1002/sstr.202200071
Keywords
carrier concentration; first-principles calculations; lithium metal batteries; lithium-ion transport; solid electrolyte interphase
Funding
- Beijing Municipal Natural Science Foundation [Z200011]
- National Key Research and Development Program [2021YFB2500300]
- National Natural Science Foundation of China [U1801257, 22109086]
- China Postdoctoral Science Foundation [2021TQ0161, 2021M691709]
- Guoqiang Institute at Tsinghua University [2020GQG1006]
- Shuimu Tsinghua Scholar Program of Tsinghua University
- Young Elite Scientists Sponsorship Program by CAST
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In this study, the ionic transport mechanism in inorganic SEI is revealed through first-principles calculations, and the importance of carrier concentration is highlighted. The low ionic conductivity in bulk inorganic SEI is attributed to its low carrier concentration, while the Li2O/LiF interface exhibits high carrier concentration and ionic conductivity.
Solid electrolyte interphase (SEI) plays an indispensable role in stabilizing lithium metal batteries (LMBs). An ideal SEI is supposed to impede the electrolyte degradation on lithium metal anodes while allowing lithium-ion transport. However, the ionic transport mechanism in SEI is not fully understood. Herein, first-principles calculations are performed to probe the ionic transport mechanism in inorganic SEI and the role of carrier concentration is highlighted. The low ionic conductivity in bulk inorganic SEI (Li2O, LiOH, Li2CO3, and LiF) is ascribed to its low carrier concentration. The Li2O/LiF interface delivers both a high carrier concentration and ionic conductivity despite an indifferent diffusion barrier. Herein, not only the lithium-ion transport mechanism in inorganic SEI is unveiled but also the general references for the rational design of high-ionic-conductivity SEI on working Li-metal anodes are afforded.
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