Tuning water dissociation at oxide-electrolyte interfaces with electric fields.

ABSTRACT: Understanding how electric fields influence water dissociation at heterogeneous interfaces is crucial for controlling interfacial chemical reactions and advancing next-generation energy technologies. Herein, ab initio-based machine learning simulations show that even small electric field changes can significantly alter the water dissociation fraction at planar TiO₂-electrolyte interfaces. The resulting free energy difference between undissociated and dissociated interfacial water exhibits a linear dependence on the field change with a slope of 1.97 eÅ, which far exceeds the dissociation-induced dipole change of a water molecule. Employing a machine-learned collective variable to investigate the reaction statistics of thousands of water dissociation/recombination events, w

SUBMITTER: Zhang C 

PROVIDER: S-EPMC12403145 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature