One-dimensional vs. two-dimensional proton transport processes at solid-liquid zinc-oxide-water interfaces

Area of Science:

• Materials Science
• Physical Chemistry
• Surface Science

Background:

• Long-range charge transport is crucial for energy applications like batteries and catalysis.
• Proton transport mechanisms at the atomistic level are complex and challenging to study.
• Solid-liquid interfaces play a significant role in charge transport phenomena.

Purpose of the Study:

• To investigate and elucidate the atomistic mechanisms of long-range proton transport at solid-liquid interfaces.
• To compare proton conduction behaviors on different zinc oxide (ZnO) surface facets.
• To understand the influence of solvent and surface structure on proton migration.

Main Methods:

• Employed large-scale reactive molecular dynamics simulations.
• Utilized an efficient density-functional-theory-based neural network potential.
• Focused on the zinc oxide-water interface as a model system.

Main Results:

• Identified significantly different proton conduction behaviors on the (101[combining macron]0) and (112[combining macron]0) ZnO surface facets.
• Revealed variations in proton transfer mechanisms, solvent roles, and transport dimensionality between the facets.
• Highlighted the dominance of these two facets in the morphology of ZnO nanostructures.

Conclusions:

• Surface facet engineering is critical for controlling proton transport in ZnO-based materials.
• The findings provide fundamental insights for designing advanced oxide materials for electrochemical applications.
• Understanding facet-specific proton dynamics enables a bottom-up approach for material functionalization.