Additive-driven interfacial chemistry as the key to stabilizing lithium metal anodes
Myrzakhmetov B. Rezaee S. Tuleuov T. Konarov A.
10 February 2026Elsevier Ltd
Journal of Energy Storage
2026#146
The unique characteristics of Li − S rechargeable batteries position them as promising next-generation energy storage devices. However, dendritic growth, unstable interfaces, and parasitic reactions between the lithium anode and electrolytes hinder their practical application. In this work, the interfacial chemistry of lithium metal in a typical Li − S battery electrolyte containing 1,3-dioxolane (DOL), 1,2-dimethoxyethane (DME), lithium nitrate (LiNO3) and lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) is investigated using a multiscale computational approach that combines density functional theory (DFT) and reactive molecular dynamics (ReaxFF MD). The results reveal that LiNO3 exhibits the strongest adsorption on the Li-anode among the species analyzed. It spontaneously dissociates into LiNO2 and surface oxygen, initiating the formation of inorganically rich solid electrolyte interphase (SEI) components such as Li2O and Li − N − O species. The DFT and reactive MD results corroborate each other, demonstrating that DOL and DME are physically adsorbed and mechanically contribute to anode degradation and dendrite growth. In contrast, LiNO3 is chemically adsorbed and forms SEI through chemical decomposition, while TFSI- is only chemically adsorbed without decomposition. Self-induced dendrite formation occurs because of the instability of the anode surface when exposed to the electrolyte, and dendrite growth takes place in three distinct regions characterized by fast, moderate, and slow dendrite formation coefficients, each associated with specific dendrite thicknesses. These results, obtained under zero-voltage bias (i.e., in the absence of charge/discharge cycles), provide insight into the intrinsic nature of Li-anode/electrolyte interactions. Together, these results provide an atomistic understanding of the early stages of SEI formation and the role of LiNO3 in stabilizing Li − S electrolytes. This information can be used for the development of electrolytes and additives that reduce dendritic growth and improve interface stability in lithium metal batteries.
Dendrite , Density functional theory , Lithium-anode/Electrolyte interphase , Reactive molecular dynamics simulations , Solid-electrolyte interface (SEI) , Surface and adsorption energy
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Institute of Batteries, 53 Kabanbay Batyr Avenue, Astana, 010000, Kazakhstan
Center for Energy and Advanced Materials Science, National Laboratory Astana, 53 Kabanbay Batyr Avenue, Astana, 010000, Kazakhstan
Institute of Sustainable and Autonomous Maritime Systems, University of Duisburg–Essen, Gebäude BK Bismarckstraße 69, Duisburg, 47057, Germany
Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, 53 Kabanbay Batyr Avenue, Astana, 010000, Kazakhstan
Institute of Batteries
Center for Energy and Advanced Materials Science
Institute of Sustainable and Autonomous Maritime Systems
Department of Chemical and Materials Engineering
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Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026