A Novel Series of Visible Light Driven ABO_3 Perovskite Photocatalysts with Special 3D Electronic Configuration

摘要

In the past three decades, the photocatalytic reaction has attracted much interest due to energy and environmental issue. While most of the photocatalysts as found only respond to UV light irradiation. For photocatalytic production of H_2 from the conversion of solar energy, a new series of the visible light driven photocatalysts BaIn_(1/2)M_(1/2)O_3 (M = Nb, Ta) and BaM_(1/3)Nb_(2/3)O_3 (M = Co, Ni) have been developed by designing their special crystal and electronic structures. With two kinds of metal ions in the B site of ABO_3-perovskite: In 3d band of BaIn_(1/2)M_(1/2)O_3 (M = Nb, Ta) moves below O 2p band, while In 5s band moves below Nb 4d band, acting as a new conduction band instead of Nb 4d; under the effect of octahedral crystal field, the split 3d orbital of BaM_(1/3)Nb_(2/3)O_3 (M = Co, Ni) acts as a new valence band instead of O 2p band. Their band structures are investigated by the theoretical calculation with the first principle theory.