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

ABSTRACT: Long-range charge transport is important for many applications like batteries, fuel cells, sensors, and catalysis. Obtaining microscopic insights into the atomistic mechanism is challenging, in particular if the underlying processes involve protons as the charge carriers. Here, large-scale reactive molecular dynamics simulations employing an efficient density-functional-theory-based neural network potential are used to unravel long-range proton transport mechanisms at solid-liquid interfaces, using the zinc oxide-water interface as a prototypical case. We find that the two most frequently occurring ZnO surface facets, (101[combining macron]0) and (112[combining macron]0), that typically dominate the morphologies of zinc oxide nanowires and nanoparticles, show markedly different proton cond

SUBMITTER: Hellstrom M 

PROVIDER: S-EPMC6349017 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature