Molecular-scale insights into the electrical double layer at oxide-electrolyte interfaces.

ABSTRACT: The electrical double layer (EDL) at metal oxide-electrolyte interfaces critically affects fundamental processes in water splitting, batteries, and corrosion. However, limitations in the microscopic-level understanding of the EDL have been a major bottleneck in controlling these interfacial processes. Herein, we use ab initio-based machine learning potential simulations incorporating long-range electrostatics to unravel the molecular-scale picture of the EDL at the prototypical anatase TiO₂-electrolyte interface under various pH conditions. Our large-scale simulations, capable of capturing interfacial water dissociation/recombination reactions and electrolytic proton transport, provide unprecedented insights into the detailed structure of the EDL. Moreover, the larger capacitanc

SUBMITTER: Zhang C 

PROVIDER: S-EPMC11599572 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature