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Modification of the photocatalytic properties of anatase TiO2 (101) surface by doping transition metals
Su Qiao-Zhi1,2; Han Qing-Zhen2; Gao Jin-Hua1,2; Wen Hao2; Jiang Zhao-Tan1

Exploring new types of photocatalysts and modifying the photocatalytic activity have attracted more and more extensive attention in many research fields. Anatase TiO2, a promising photocatalyst widely studied, can only absorb the ultraviolet light and thus only make little use of the power in visible light. Therefore, it is an urgent task to make theoretical and experimental investigations on the photocatalytic mechanism in anatase TiO2 and then improve its visible light response so as to utilize more visible light. Now, in the present paper, we carry out a systematic theoretical investigation on modifying the photocatalytic properties of the anatase TiO2 (101) surface via doping transition metal neutral atoms such as Fe, Ni, Pd, Pt, Cu, Ag, and Au by using the plane wave ultrasoft pseudopotential method of the density functional theory. The dependence of the macroscopic catalytic activity on electronic structure and optoelectronic property is uncovered by making a comparative analysis of the geometric structures, the electronic structures, and the optical properties of the undoped and doped anatase TiO2 (101) surfaces. Our numerical results show that doping certain transition metals can suppress the band gap or induce extra impurity energy levels, which is beneficial to improving the visible light response of the TiO2 (101) surface in different ways. In most cases, the new impurity energy levels will appear in the original band gap, which comes from the contribution of the d electronic states in the transition metal atoms. Moreover, the photocatalytic activity of the TiO2 (101) surface can be changed differently by doping different transition metal atoms, which is closely dependent on the bandgap width, Fermi energy, the impurity energy level, and the electron configuration of the outermost shell of the dopants. This research should be an instructive reference for designing TiO2 (101) photocatalyst and improving its capability, and also helpful for understanding doping transition metal atoms in other materials.

KeywordAnatase Tio2 (101) Surface Transition Metal Doping Electronic Structure Optical Properties
WOS HeadingsScience & Technology ; Physical Sciences
Indexed BySCI
WOS KeywordTitanium-dioxide ; 1st-principles ; Electrode
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
Funding OrganizationNational Natural Science Foundation of China(11504374 ; Innovation Program of Institute of Process Engineering Chinese Academy of Sciences(COM2015A001) ; 11274040)
WOS IDWOS:000398077600025
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China
2.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Su Qiao-Zhi,Han Qing-Zhen,Gao Jin-Hua,et al. Modification of the photocatalytic properties of anatase TiO2 (101) surface by doping transition metals[J]. ACTA PHYSICA SINICA,2017,66(6).
APA Su Qiao-Zhi,Han Qing-Zhen,Gao Jin-Hua,Wen Hao,&Jiang Zhao-Tan.(2017).Modification of the photocatalytic properties of anatase TiO2 (101) surface by doping transition metals.ACTA PHYSICA SINICA,66(6).
MLA Su Qiao-Zhi,et al."Modification of the photocatalytic properties of anatase TiO2 (101) surface by doping transition metals".ACTA PHYSICA SINICA 66.6(2017).
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