Sodium tantalate (NaTaO3) has attracted considerable attention as one of the few photocatalysts capable to perform overall water splitting, i.e. simultaneously produce oxygen and hydrogen from water. In particular, an interesting and not fully understood observation is that the efficiency of NaTaO3 increases dramatically in the presence of cation doping. We investigated this effect through first principles calculations of the energetic of the oxygen evolution reaction (OER) on pristine and Sr-doped NaTaO3, a system for which several experimental studies have recently become available. Our results show a strong reduction of the OER overpotential together with significant structural changes and the creation of surface active sites for the doped material, which can explain the experimentally observed increase of NaTaO3’s efficiency upon cation doping.

Understanding the influence of cation doping on the surface chemistry of sodium tantalate

2019 Fall National Meeting

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