Department of Chemistry & Biochemistry Seminar: Multiscale Modeling in Electrochemistry: SEI in Batteries and Interface/interphase Design
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Multiscale Modeling in Electrochemistry: SEI in Batteries and Interface/interphase Design
Prof. Yue Qi (Brown University)
Abstract:
Electrochemical interfaces are critical components that influence a wide array of technologies, including energy conversion and storage devices and electrochemical synthesis. At electrified interfaces, both charged species and charge-neutral species can redistribute, forming an electric double layer (EDL). However, traditional continuum approaches underlying the century-old EDL framework often lack the atomistic details necessary to capture the complex interfacial phenomena observed in modern applications. Moreover, the classical Poisson–Boltzmann model—originally designed for fully solvated ions—proves increasingly inadequate for emerging electrolytes in advanced batteries, such as high concentration liquid electrolytes (HCE), localized high concentration liquid electrolytes (LHCE), and solid electrolytes (SE).
This presentation aims to tackle the challenges by constructing predictive models of charged interfaces, specifically focusing on Li-metal/electrolyte interfaces in batteries. At these interfaces, two critical charge transfer reactions unfold: the desired ion transfer reaction of lithium during each charge/discharge cycle and a set of electron transfer reactions leading to the undesirable chemical decomposition of
the electrolyte and the formation and growth of the solid electrolyte interphase (SEI). To address these challenges, an interactive Molecular Dynamics – Density Functional Theory (DFT) - data statistics model is developed to analyze the reduction reactions of multicomponent electrolytes within the EDL. The interplay among cations, anions, and various solvent species with a charged surface at different temperatures collectively influences the EDL structure and, consequently, the composition of the SEI. These predictions are supported by experimental measurements. They not only provide valuable insights but also offer guidance and a toolset for the direct design of interfaces in batteries and electrochemical synthesis.
SENG 115
Maricris Mayes
x8420
mmayes@umassd.edu