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Origin of Anion-Rich Solvation Structures in Siloxane Electrolytes
Yao-Peng Chen1, Yi-Lin Niu1, Zhao Zheng1
1Beijing Key Laboratory of Complex Solid State Batteries & Tsinghua Center for Green Chemical Engineering Electrification, Department of Chemical Engineering, Tsinghua University, Beijing, 100084, China.
Angewandte Chemie (International Ed. in English)
|June 23, 2025
Summary
Siloxane electrolytes enhance high-voltage lithium metal battery performance by forming stable interfaces. Their unique structure and decomposition products promote Li metal compatibility and resistance to high voltages.
Area of Science:
- Materials Science
- Electrochemistry
- Computational Chemistry
Background:
- High-voltage lithium metal batteries (LMBs) are crucial for next-generation energy storage.
- Siloxane electrolytes show promise for improving LMB performance.
Purpose of the Study:
- To investigate the mechanisms behind siloxane electrolytes' Li metal compatibility and high-voltage resistance.
- To provide a theoretical basis for applying siloxane electrolytes in high-voltage LMBs.
Main Methods:
- Classical molecular dynamics (MD) simulations.
- First-principles calculations.
- Experimental characterizations.
- Ab initio molecular dynamics (AIMD) simulations.
Main Results:
- Siloxane electrolytes form anion-rich solvation structures due to weak Li+-solvent and strong Li+-anion interactions.
- The Si-O bond in siloxanes is stronger than C-O bonds in analogous carbon-based structures.
- Decomposition products of siloxane on Li metal surfaces contain Si-O fragments, enhancing interfacial stability.
Conclusions:
- Siloxane electrolytes offer excellent Li metal compatibility and high-voltage resistance.
- The intrinsic stability of siloxane electrolytes is attributed to strong Si-O bonds and beneficial decomposition products.
- This study provides a mechanistic understanding for the practical application of siloxane electrolytes in high-voltage LMBs.
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