Water-Mediated Proton Hopping Mechanisms at the SnO₂(110)/H₂O Interface from Ab Initio Deep Potential Molecular Dynamics.

ABSTRACT: The interfacial proton transfer (PT) reaction on the metal oxide surface is an important step in many chemical processes including photoelectrocatalytic water splitting, dehydrogenation, and hydrogen storage. The investigation of the PT process, in terms of thermodynamics and kinetics, has received considerable attention, but the individual free energy barriers and solvent effects for different PT pathways on rutile oxide are still lacking. Here, by applying a combination of ab initio and deep potential molecular dynamics methods, we have studied interfacial PT mechanisms by selecting the rutile SnO₂(110)/H₂O interface as an example of an oxide with the characteristic of frequently interfacial PT processes. Three types of PT pathways among the interfacial groups are f

SUBMITTER: Jia M 

PROVIDER: S-EPMC11672534 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature