4.6 Article

The origins of charge separation in anisotropic facet photocatalysts investigated through first-principles calculations

期刊

RSC ADVANCES
卷 11, 期 30, 页码 18500-18508

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ROYAL SOC CHEMISTRY
DOI: 10.1039/d1ra01711j

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  1. Ministry of Science and Technology (MOST), Taiwan [MOST 107-2221-E-007-047-MY3]

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The research found that different facets of SrTiO3 crystal can complete OER and HER reactions; the built-in potential at the facet junction can effectively promote photo-oxidative and photo-reductive reactions, and density functional theory calculations were used to estimate the potential at the facet junction for a better understanding.
It was recently discovered that the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) can be completed on the {110} and {001} facets, respectively, of a 18-facet SrTiO3 mono-crystal. The effective charge separation is attributed to the facet junction at the interface between two arbitrary anisotropic crystal planes. Theoretical estimation of the built-in potential at the facet junction can greatly improve understanding of the mechanism. This work employs density functional theory (DFT) calculations to investigate such potential at the (110)/(100) facet junction in SrTiO3 crystals. The formation of the facet junction is verified by a calculated work function difference between the (110) and (100) planes, which form p-type and n-type segments of the junction, respectively. The built-in potential is estimated at about 2.9 V. As a result, with the ultra high built-in potential, electrons and holes can effectively transfer to different anisotropic planes to complete both photo-oxidative and photo-reductive reactions.

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