Building Ab Initio Interface Pourbaix diagrams to Investigate Electrolyte Stability in the Electrochemical Double Layer: Application to Magnesium Batteries

Anja Kopač Lautar , Jan Bitenc , Robert Dominko , Jean-Sébastien Filhol (1)

1 ICGM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier

Insights into the electrochemical processes occurring at the electrode-electrolyte interface are a crucial step in most electrochemistry domains and in particular in the optimization of the battery technology. However, studying potential dependent processes at the interface is one of the biggest challenges, both for theoreticians and experimentalists. The challenge is pushed further when stable species also depend

Mots clés: interface; electrochemistry; Pourbaix diagram; electrolyte; Magnesium battery; chloride; Density Functional Theory; grand canonical

Domaines: Chimie théorique et/ou physique

Anja Kopač Lautar, Jan Bitenc, Robert Dominko, Jean-Sébastien Filhol. Building Ab Initio Interface Pourbaix diagrams to Investigate Electrolyte Stability in the Electrochemical Double Layer: Application to Magnesium Batteries. ACS Applied Materials & Interfaces, 2021, 13 (7), pp.8263-8273. ⟨10.1021/acsami.0c19579⟩. ⟨hal-03150793⟩