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DTSTAMP:20250822T115805Z
LOCATION:Room 5.0A52
DTSTART;TZID=Europe/Stockholm:20250616T170000
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UID:submissions.pasc-conference.org_PASC25_sess166_pap112@linklings.com
SUMMARY:Ab Initio Molecular Dynamics with Sequential Electron Addition as 
 a Tool to Find Initial Reductive Solid Electrolyte Interface Formation Rea
 ctions
DESCRIPTION:Tom-Luka Zwarg (Heinrich Heine University), Martin Gouverneur 
 (Fraunhofer-Einrichtung Forschungsfertigung Batteriezelle FFB), and Jan Me
 isner (Heinrich Heine University)\n\nLithium-ion batteries (LIBs) are an e
 ssential building block for modern energy storage. The solid-electrolyte i
 nterface (SEI) is an important component of LIBs, which acts as a passivat
 ion layer and prevents electrode and electrolyte from further decompositio
 n and, thus, from capacity loss. In this work, we investigated the first s
 teps of SEI formation initiated from commonly used electrolyte compounds e
 thylene carbonate (EC), diethyl carbonate (DEC), vinylele carbonate (VC), 
 and 1,3-propane sultone (PS). Ab initio molecular dynamics (AIMD) simulati
 ons based on density functional theory was used to discover chemical react
 ions without chemical intuition. In order to simulate the reductive potent
 ial at the electrode, electrons are added sequentially to the system, lead
 ing to electroreductive decomposition of the compounds. It was observed th
 at this progressive electron addition leads to the formation of various re
 action products, which can act as further reactants in subsequent reaction
 s. Further reaction products were observed, some of which were reactions k
 nown from the literature, but also other, energetically less favorable str
 uctures were discovered. The molecular structures found in the AIMD simula
 tions agree closely with experimental findings, validating the accuracy an
 d reliability of the herein presented approach of sequentially adding elec
 trons in molecular simulations.\n\nDomain: Chemistry and Materials, Life S
 ciences\n\nSession Chair: Bertil Schmidt (Johannes Gutenberg University Ma
 inz)\n\n
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