Computational Insights into Electrolyte-Dependent Li-ion Charge-Transfer Kinetics at the LixCoO2 Interface
Joakim Halldin Stenlid,
Pjotrs Žguns,
Daniele Vivona
et al.
Abstract:Interface engineering remains a largely underexplored area and yet it holds the keys to high performance Li-ion batteries. It is the charge transfer across electrode-electrolyte interfaces, its inefficient energetics and sluggish kinetics that are oftentimes significant obstacles for achieving fast charging and high power regimes without compromising battery lifespan. This work propose a Boltzmann-averaged first principles workflow based on constant potential and constrained density functional theory for estim… Show more
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