# Density functional theory study of the oxygen evolution activity on Sr$_2$TaO$_3$N surfaces

## TL;DR

This study uses density functional theory to analyze the oxygen evolution reaction on Sr$_2$TaO$_3$N surfaces, identifying the most promising surface for photocatalytic water splitting based on overpotential and electronic properties.

## Contribution

It provides a detailed DFT analysis of OER on Sr$_2$TaO$_3$N surfaces, highlighting the (100) surface's suitability for photocatalysis due to its low overpotential and favorable band alignment.

## Key findings

- Reconstructed grooved (100) surface has the lowest overpotential.
- (100) surface exhibits suitable band-edge positions for photocatalysis.
- Carrier mobility is good perpendicular to the (100) surface.

## Abstract

Solar water splitting has attracted much attention as a clean and renewable route to produce hydrogen fuel. Since the oxygen evolution half-reaction (OER) requires high overpotentials, much research has focused on finding catalyst materials that minimize this energy loss. Oxynitrides with a layered perovskite structure have the potential to combine the superior photocatalytic properties of layered perovskite oxides with enhanced visible-light absorption caused by the band gap narrowing due to less electronegative nitrogen ions. In this paper, we study the OER on the (001) and (100) surfaces of the layered oxynitride Sr$_2$TaO$_3$N using density functional theory (DFT) calculations to obtain the OER free energy profiles and to determine the required overpotentials at various sites on each surface. We find that the reconstructed grooved (100) surface is most relevant for photocatalysis due to suitable band-edge positions combined with a low overpotential and good carrier mobility perpendicular to the surface.