Electrostatic Aspect of the Proton Reactivity in Concentrated Electrolyte Solutions.

ABSTRACT: Water-in-salt electrolytes with a surprisingly large electrochemical stability window of ≤3 V have revived interest in aqueous electrolytes for rechargeable lithium-ion batteries. However, recent reports of acidic pH measured in concentrated electrolyte solutions appear to be in contradiction with the suppressed activity of the hydrogen evolution reaction (HER). Therefore, the fundamental thermodynamics of proton reactivity in concentrated electrolyte solutions remains elusive. In this work, we have used density functional theory-based molecular dynamics (MD) simulations and the proton insertion method to investigate how the HER potential shifts in concentrated LiCl solutions under both acidic and alkaline conditions. Our results show that the intrinsic HER activity increases significantly

SUBMITTER: van Hees A 

PROVIDER: S-EPMC11648079 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature