Theoretical design of highly active SrTiO3-based photocatalysts by a codoping scheme towards solar energy utilization for hydrogen production

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Abstract

SrTiO3 is a promising photocatalyst for the production of hydrogen from water splitting under solar light. Cr doping is an effective treatment for adjusting its absorption edge to the visible-light range, although the performance of Cr-doped SrTiO3 is strongly affected by the oxidation number of the Cr ions. In this study, we theoretically predict that elevating the Fermi level, i.e., n-type carrier doping in SrTiO3, can stabilize the desirable oxidation number of chromium (Cr3+), contributing to a higher activity for H2 evolution. Our computational results, based on hybrid density-functional calculations, reveal that such an n-type condition is realized by substituting group-V metals (Ta, Sb, and Nb), group-III metals (La and Y), and fluorine atoms for the Ti, Sr, and O sites in SrTiO3, respectively. From our systematic study of the capability of each dopant, we conclude that La is the most effective donor for stabilizing Cr3+. This prediction is successfully evidenced by experiments showing that the La and Cr codoped SrTiO3 dramatically increases the amount of H2 gas evolved from water under visible-light irradiation, which demonstrates that our guiding principle based on Fermi level tuning by the codoping scheme is valid for the design of advanced photocatalysts. © The Royal Society of Chemistry 2013.

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Reunchan, P., Ouyang, S., Umezawa, N., Xu, H., Zhang, Y., & Ye, J. (2013). Theoretical design of highly active SrTiO3-based photocatalysts by a codoping scheme towards solar energy utilization for hydrogen production. Journal of Materials Chemistry A, 1(13), 4221–4227. https://doi.org/10.1039/c2ta00450j

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