Mixed anion compounds such as oxynitrides and oxychalcogenides are recognized as potential candidates of visible-light-driven photocatalysts since, as compared with oxygen 2p orbitals, p orbitals of less electronegative anion (e.g., N, S) can form a valence band that has more negative potential. In this regard, oxyfluorides appear unsuitable because of the higher electronegativity of fluorine. Here we show an exceptional case, an anion-ordered pyrochlore oxyfluoride PbTiOF that has a small band gap (ca. 2.4 eV). With suitable modification of PbTiOF by promoters such as platinum nanoparticles and a binuclear ruthenium(II) complex, PbTiOF worked as a stable photocatalyst for visible-light-driven H evolution and CO reduction. Density functional theory calculations have revealed that the unprecedented visible-light-response of PbTiOF arises from strong interaction between Pb-6s and O-2p orbitals, which is enabled by a short Pb-O bond in the pyrochlore lattice due to the fluorine substitution.
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