Spatial correlation of desorption events accelerates water exchange dynamics at Pt/water interfaces.

ABSTRACT: The altered solvation structures and dynamical properties of water molecules at the metal/water interfaces will affect the elementary step of an electrochemical process. Simulating the interfacial structure and dynamics with a realistic representation will provide us with a solid foundation to make a connection with experimental studies. To surmount the accuracy-efficiency tradeoff and provide dynamical insights, we use state-of-the-art machine learning molecular dynamics (MLMD) to study the water exchange dynamics, which are fundamental to adsorption/desorption and electrochemical reaction steps. We reproduce interfacial structures consistent with ab initio molecular dynamics (AIMD) results and obtain diffusion and reorientation dynamics in agreement with the experiment. We show th

SUBMITTER: Wang FT 

PROVIDER: S-EPMC11701835 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature