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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 conduction behaviors along the surface with respect to the number of possible proton transfer mechanisms, the role of the solvent for long-range proton migration, as well as the proton transport dimensionality. Understanding such surface-facet-specific mechanisms is crucial for an informed bottom-up approach for the functionalization and application of advanced oxide materials.
Highlights
Proton transfer (PT) is the process in which a proton (H+) is transferred from one molecule to another
The transport mechanisms of protons and hydroxide ions in aqueous solution have been extensively studied,[2,3,4,5,6,7,8,9] but only little is known about the proton transport mechanisms at solid
The Grotthuss proton hole transport mechanism for OHÀ in aqueous solution (Fig. 1) relies on the fact that an OHÀ can participate in a proton transfer event with multiple neighboring H2O molecules
Summary
Proton transfer (PT) is the process in which a proton (H+) is transferred from one molecule to another. In aqueous solutions containing hydronium (H3O+) and hydroxide (OHÀ) ions, proton transport proceeds via the Grotthuss mechanism 1), in which charge and mass transport are largely decoupled. A schematic representation of this mechanism for OHÀ(aq) is given, where protons are transferred from water molecules to hydroxide ions. One sometimes uses a different perspective, namely that proton “holes”, i.e., missing protons, are transferred from the hydroxide ion to the water molecule.[2,3] The Grotthuss mechanism becomes a series of proton hole transfer events. The transport mechanisms of protons and hydroxide ions in aqueous solution have been extensively studied,[2,3,4,5,6,7,8,9] but only little is known about the proton transport mechanisms at solid–
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