Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries

[2602.05141] Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Condensed Matter > Materials Science arXiv:2602.05141 (cond-mat) [Submitted on 4 Feb 2026 ( v1 ), last revised 14 Aug 2026 (this version, v2)] Title: Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries Authors: Syed Mustafa Shah , Mohammed Lemaalem , Anh T. Ngo View a PDF of the paper titled Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries, by Syed Mustafa Shah and 2 other authors View PDF HTML (experimental) Abstract: The development of high-energy-density lithium metal batteries is limited by electrolyte instability and the poorly understood onset of solid-electrolyte interphase (SEI) formation. Here, we use AIMD-trained Deep Potential molecular dynamics to link electrolyte solvation structure to early SEI nucleation in \ce{LiTFSI}/DMC electrolytes. Increasing \ce{LiTFSI} concentration drives the electrolyte from solvent-separated ion pairs toward contact ion pairs and aggregates, with \SI{3.5}{M} showing the strongest anion coordination. This anion-rich environment promotes earlier interfacial Li--F/Li--O bond formation, faster consumption of intact \ce{TFSI-} and solvent, and a denser, LiF/Li$_2$O-rich nascent interphase, in contrast to the more organic-laden, phosphorus/fluorine-based interphase formed by a \SI{1}{M} \ce{LiPF6} reference electrolyte. These results show that bulk solvation architecture biases both the timing and chemistry of early SEI formation and suggest solvation control as a design handle for Li-metal electrolytes. Subjects: Materials Science (cond-mat.mtrl-sci) Cite as: arXiv:2602.05141 [cond-mat.mtrl-sci] (or arXiv:2602.05141v2 [cond-mat.mtrl-sci] for this version) https://doi.org/10.48550/arXiv.2602.05141 Focus to learn more arXiv-issued DOI via DataCite Submission history From: Mohammed Lemaalem [ view email ] [v1] Wed, 4 Feb 2026 23:56:25 UTC (21,146 KB) [v2] Fri, 14 Aug 2026 22:55:55 UTC (29,333 KB) Full-text links: Access Paper: View a PDF of the paper titled Solvation Restructuring Accelerates Early SEI Nucleation in Lithium Metal Batteries, by Syed Mustafa Shah and 2 other authors View PDF HTML (experimental) TeX Source view license Current browse context: cond-mat.mtrl-sci < prev | next > new | recent | 2026-02 Change to browse by: cond-mat References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) IArxiv recommender toggle IArxiv Recommender ( What is IArxiv? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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