Computational approaches to electrolyte design for advanced lithium-ion batteries

Area of Science:

• Materials Science
• Computational Chemistry
• Electrochemistry

Background:

• Theoretical calculations are crucial for designing advanced lithium-ion battery electrolytes.
• A comprehensive understanding of component interactions at atomic and molecular scales is lacking.
• Optimizing electrolyte formulations requires deeper insights into synergistic effects.

Purpose of the Study:

• To review the application of theoretical calculations in lithium-ion battery electrolyte design.
• To elucidate design principles and synergistic effects of electrolyte components.
• To discuss the capabilities and limitations of various simulation methods.

Main Methods:

• Quantum chemistry for lithium salt selection, additive design, and reaction mechanisms.
• Molecular dynamics simulations for solvation, interphase formation, and dendrite growth.
• High-throughput simulations for screening functional electrolytes.

Main Results:

• Detailed insights into quantum chemistry applications for salt and additive design.
• Molecular dynamics simulations reveal solvation structures and dendrite suppression mechanisms.
• High-throughput screening accelerates the discovery of novel electrolyte components.

Conclusions:

• Theoretical calculations are indispensable tools for rational electrolyte design.
• Bridging atomic-scale understanding with macroscopic performance is key.
• Future research should focus on integrating diverse simulation techniques for comprehensive electrolyte optimization.