Dynamics and Surface Propensity of H⁺ and OH^- within Rigid Interfacial Water: Implications for Electrocatalysis.

ABSTRACT: Facile solvent reorganization promoting ion transfer across the solid-liquid interface is considered a prerequisite for efficient electrocatalysis. We provide first-principles insight into this notion by examining water self-ion dynamics at a highly rigid NaCl(100)-water interface. Through extensive density functional theory molecular dynamics simulations, we demonstrate for both acidic and alkaline solutions that Grotthuss dynamics is not impeded by a rigid water structure. Conversely, decreased proton transfer barriers and a striking propensity of H₃O⁺ and OH^- for stationary interfacial water are found. Differences in the ideal hydration structure of the ions, however, distinguish their behavior at the water contact layer. While hydronium can maintain its

SUBMITTER: Kronberg R 

PROVIDER: S-EPMC8543677 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature