Bauyrzhan Myrzakhmetov (Institute of Batteries and National Laboratory Astana), Sasan Rezaee (University of Duisburg–Essen), Toktar Tuleuov (Institute of Batteries), and Aishuak Konarov (Institute of Batteries and Nazarbayev University) examine how additive-driven interfacial chemistry can stabilize lithium metal anodes
A new study explores how electrolyte components interact with lithium metal anodes in lithium–sulfur batteries and shows that additive-driven interfacial chemistry plays a crucial role in suppressing instability. Using a multiscale computational approach that combines density functional theory and reactive molecular dynamics, the researchers found that
LiNO3 exhibits the strongest adsorption on the lithium surface and helps initiate the formation of an inorganically rich solid electrolyte interphase (SEI). The work also shows that dendrite growth proceeds through three distinct stages, offering new insight into how electrolyte design can improve lithium metal battery performance.
Highlights
- Multiscale simulations were performed to investigate dendrite growth on the Li anode.
- The Li(001) plane was identified as the most stable anode surface orientation.
- LiNO3 exhibits the strongest absorption and spontaneous dissociation on the Li anode.
- Dendrites grow through three distinct regions with a dendrite-formation coefficient.
- Solvent molecules play a significant role in promoting dendrite growth.
Lithium metal is considered one of the most promising anode materials for next-generation high-energy batteries, but dendrite growth and unstable interfaces remain major barriers to practical use. This study provides atomistic-level insight into how carefully selected electrolyte additives, especially
LiNO3, can guide SEI formation, reduce harmful interfacial reactions, and support the development of safer and more stable lithium metal batteries for future energy-storage applications.