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- W3146843668 abstract "Density functional theory (DFT) plays an important role in the development of visible light responsive photocatalysts. Based on the first-principles plane-wave ultrasoft pseudopotential (USPP) method, the crystal structures of α, β, γ, and δ-Bi2O3 were optimally calculated for the total density of states (TDOS) and the partial density of states (PDOS) of Bi, O atoms. Then the calculation for Ti(IV) doped Bi2O3 supercell was carried out. The effects of Ti(IV)-doping on the electron structures and light absorption property of various Bi2O3 were analyzed. The results showed that Ti 3d orbital appeared in the forbidden band of Bi2O3 and hybridized with O 2p, Bi 6p orbitals. The narrowed band gap (Eg) and red-shift of light absorption edge should be responsible for the enhanced photocatalytic activity of Bi2O3. Then the β-Bi2O3 and Ti-doped β-Bi2O3 were prepared by a hydrothermal synthesis method. The improvement of the photocatalytic activity of Bi2O3 has also been verified by the characteristics of the UV-vis diffuse reflection spectrum and the experimental evaluation of the photocatalytic degradation of crystal violet in aqueous solution." @default.
- W3146843668 created "2021-04-13" @default.
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- W3146843668 date "2011-01-01" @default.
- W3146843668 modified "2023-09-28" @default.
- W3146843668 title "The electron structure and photocatalytic activity of Ti(IV) doped Bi_2O_3" @default.
- W3146843668 hasPublicationYear "2011" @default.
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