Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries.

ABSTRACT: Out-of-equilibrium electrochemical reaction mechanisms are notoriously difficult to characterize. However, such reactions are critical for a range of technological applications. For instance, in metal-ion batteries, spontaneous electrolyte degradation controls electrode passivation and battery cycle life. Here, to improve our ability to elucidate electrochemical reactivity, we for the first time combine computational chemical reaction network (CRN) analysis based on density functional theory (DFT) and differential electrochemical mass spectroscopy (DEMS) to study gas evolution from a model Mg-ion battery electrolyte─magnesium bistriflimide (Mg(TFSI)₂) dissolved in diglyme (G2). Automated CRN analysis allows for the facile interpretation of DEMS data, revealing H₂O, C<

SUBMITTER: Spotte-Smith EWC 

PROVIDER: S-EPMC10251523 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature