{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Chan SC"],"funding":["Ministry of Science and Technology, Taiwan"],"pagination":["18500-18508"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9033447"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["11(30)"],"pubmed_abstract":["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 SrTiO<sub>3</sub> 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 SrTiO<sub>3</sub> 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."],"journal":["RSC advances"],"pubmed_title":["The origins of charge separation in anisotropic facet photocatalysts investigated through first-principles calculations."],"pmcid":["PMC9033447"],"funding_grant_id":["MOST 107-2221-E-007-047-MY3"],"pubmed_authors":["Cheng YL","Chan SC","Hong CW","Chang BK"],"additional_accession":[]},"is_claimable":false,"name":"The origins of charge separation in anisotropic facet photocatalysts investigated through first-principles calculations.","description":"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 SrTiO<sub>3</sub> 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 SrTiO<sub>3</sub> 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.","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 May","modification":"2025-05-18T11:49:43.472Z","creation":"2024-10-18T05:47:27.194Z"},"accession":"S-EPMC9033447","cross_references":{"pubmed":["35480943"],"doi":["10.1039/d1ra01711j"]}}