Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries
By K. Leung. 2012
139 citations recorded by the source corpus.
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful to experimental conditions so far, and to emphasize to theorists that the inherently interdisciplinary nature of this subject requires bridging the gap between solid and liquid state perspectives. We consider liquid ethylene carbonate (EC) decomposition on lithium intercalated graphite, lithium metal, oxide-coated graphite, and spinel manganese oxide surfaces. These calculations are put in the context of more widely studied water–solid interfaces. Our main themes include kinetically controlled two-electron-induced reactions, the breaking of a previously much neglected chemical bond in EC, and electron tunneling. Future work on modeling batteries at atomic length scales requires capabilities beyond state-of-the-art, which emphasizes that applied battery research can and s...
Subfields: Automotive Engineering, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/83de00875cc7346d975dd8f1144cb45a417ca599
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Citations in the corpus
- Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries (2018, background): “In other words, the reaction products are not only determined by the thermodynamics (the energy landscape) but also critically dependent on the kinetic barriers for these reactions.(65,83) The calculated reaction rate depends on computational methods, and as Perdew–Burke–Ernzerhof hybrid (PBE0) func”
- Highly Fluorinated Interphases Enable High-Voltage Li-Metal Batteries (2018, background): “LiF plays two critical roles in increasing the CE: (1) LiF itself is a good electric insulator and effectively blocks electron leakage through the interphase,(40) which was believed to be detrimental and one of the critical reasons causing sustained electrolyte decomposition and dendrite formation.(”
- Computational understanding of Li-ion batteries (2016, methodology): “Leung studied the reductive decomposition of EC on the surface of a graphite anode with direct AIMD simulations (see also section ‘Direct simulation of the diffusion dynamics’).(130) On the basis of an AIMD trajectory over 7 ps, the author identifies two reduction pathways resulting in the release o”