DFT computation of rare earth element doped TiO2 anatase: Tunable absorption spectra for water splitting application.
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| Title: | DFT computation of rare earth element doped TiO2 anatase: Tunable absorption spectra for water splitting application. |
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| Authors: | Ye, Hongyong1 (AUTHOR) nyswyhx@163.com, Zuo, Guangling1 (AUTHOR), Cao, Yinghan1 (AUTHOR) |
| Source: | Chemical Physics Letters. Oct2023, Vol. 828, pN.PAG-N.PAG. 1p. |
| Subjects: | Absorption spectra, Electronic band structure, Conduction bands, Doping agents (Chemistry), Titanium dioxide, Rare earth metals |
| Abstract: | [Display omitted] • This thesis finds that after doping with La, Ce and Pr elements, the energy band gap value of anatase TiO 2 becomes smaller and the valence band and conduction band, the introduction of La, Ce, Hf and Pr leads to a redistribution of the surface charge, and this thesis finds from the analysis of the absorption spectra that although the band gap is reduced and a certain visible response is generated, the optical quantum efficiency is reduced. • Therefore, the Hf elements do not change the photocatalytic activity of anatase TiO 2 ; while La, Ce and Pr elements can improve the photocatalytic activity of anatase TiO 2 at a certain doping concentration. The electronic band structure, density of states and optical properties of pure TiO 2 and TiO 2 doped with different elements (La, Ce, Hf and Pr) have been calculated using the first-principles density general function theory. The calculated results show that the La and Ce doped materials show a negative shift in the conduction band and an insignificant valence band shift. the band energy band gap values of La (Eg = 1.904 eV), Ce (Eg = 1.756 eV), Hf (Eg = 2.005 eV) and Pr (Eg = 1.970 eV) doped TiO 2 are smaller than those of undoped TiO 2 (Eg = 2.035 eV), among which, Ce doped anatase TiO 2 has a narrower band width, smaller band gap value, high redshift and higher photocatalytic activity in the visible region. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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