Perovskite oxynitride photocatalysts were reported by experiment to evolve small amounts of N 2 due to the self-oxidation of nitrogen ions by photo-generated holes. The N 2 evolution rate was observed to decrease with increasing reaction time and was found to be correlated with a decrease in O 2 evolution (OER) activity, the origin of this latter effect however being unknown. Here we investigate, by means of density functional theory calculation, anion vacancies at the TaON-terminated (001) surface of the per…
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