Publication date: 28th August 2024
Oxide and oxynitride oxygen-evolution (OER) photoelectrodes in contact with an electrolyte and under an applied bias and/or light irradiation undergo often irreversible changes in surface structure and composition. Computational determination of the energetically most favored changes as a function of experimental parameters constitutes a powerful complementary technique to experimental spectroscopy and local-probe studies. Perovskite tantalate photoelectrocatalysts exist as bulk perovskite oxides, layered oxides, and bulk perovskite oxynitrides. Based on density functional theory calculations, we determine likely alterations under application conditions and examine their effect on the catalytic activity. For the layered Sr2Ta2O7, we predict a partial dissolution of the surface that deactivates the catalyst. A similar structural change on the NaTaO3 surface, however, leads to enhanced catalytic activity by enabling an alternative OER mechanism. For SrTaO2N we predict a loss of nitrogen from the surface layers, the resulting electron doping of the surface also leading to a deactivation of the OER. These results show that compositionally similar materials can undergo very diverse changes under OER application conditions that, while mostly detrimental, can - in select cases - also improve the catalytic activity.
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