Perovskite NaTaO3 (NTO) has attracted interest 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 NTO increases dramatically in the presence of cation doping. To obtain insight into the origin of this effect, we carried out first principles calculations on pristine and Sr-doped NTO (001) surfaces, for which several experimental studies have recently become available. Our results show that at low concentrations Sr preferentially replaces Na ions and acts as a donor dopant. At higher concentrations, however, Sr can also replace the Ta site as an acceptor dopant, and this donor-acceptor co-doping substantially decreases the average formation energy per Sr dopant. Importantly, the co-doped surfaces become partially dehydroxylated and more active, resulting in relatively small overpotentials (0.55 to 0.62 V) for the OER. The suitable band edge positions, low doping formation energies and small theoretical overpotentials, indicate that highly Sr-doped NaTaO3 (001) is a promising photocatalyst for water splitting.

Water oxidation on pristine and Sr-doped NaTaO3(001)

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.