Molecular dynamics investigation of reduced ethylene carbonate aggregation at the onset of solid electrolyte interphase formation
文献信息
Mathew J. Boyer, Gyeong S. Hwang
Formation of the solid electrolyte interphase (SEI) at the anode surface during the initial charge cycles is critical to lithium ion battery operability. Reduction of electrolyte components must ultimately result in the formation of this ionically conducting and electronically insulating layer to compensate for the limited electrochemical stability window of conventional liquid electrolytes. One important reaction in SEI formation is the bimolecular combination of radical anions to form more stable products. Molecular dynamics simulations illustrate the nature and dynamics of the intermolecular interactions between the reactive intermediates produced from one-electron reduction in ethylene carbonate-based electrolytes. A clear concentration dependence is shown for this interaction, and its ramifications for SEI formation are discussed.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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