First principles modeling of 3d-metal doped three-layer fluorite-structured TiO2 (4,4) nanotube to be used for photocatalytic hydrogen production

Bocharov, Dmitry; Piskunov, Sergei; Zhukovskii, Yuri F.; Spohr, Eckhard; D’yachkov, P. N.

doi:10.1016/j.vacuum.2017.05.002

Cited by 15 publications

(6 citation statements)

References 53 publications

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“…To get proper photocatalytic functions, it is known 43 for the candidate materials to satisfy the inequalities:where ε VB , ε CB , ε HOIL and ε LUIL denote the valance band top, the conduction band bottom, the highest occupied, and the lowest unoccupied impurity levels, respectively. A band-lineup diagram, as shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping

Gharaei

Abbasnejad

Maezono

2018

Sci Rep

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We performed the electronic structure calculations of Cu-doped TiO2 nanotubes by using density functional theory aided by the Hubbard correction (DFT + U). Relative positions of the sub-bands due to the dopants in the band diagram are examined to see if they are properly located within the redox interval. The doping is found to tune the material to be a possible candidate for the photocatalyst by making the bandgap accommodated within the visible and infrared range of the solar spectrum. Among several possibilities of the dopant positions, we found that only the case with the dopant located at the center of nanotube seems preventing from electron-hole recombinations to achieve desired photocatalytic activity with n-type behavior.

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Section: Resultsmentioning

confidence: 99%

Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping

Gharaei

Abbasnejad

Maezono

2018

Sci Rep

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“…However, co-doping with N and S could improve the photocatalytic activity, although it depends on the defect concentration [ 114 ]. Dmitry Bocharov et al used TiO 2 (4,4) nanotubes doped with scandium (Sc), depicted in Figure 7 , and found that they were a good candidate with a bandgap of 1.8–1.9 eV [ 115 ]. Working on the same variation of nanotubes, E.P.…”

Section: Theoretical Researchmentioning

confidence: 99%

Section: Figurementioning

confidence: 99%

TiO2 as a Photocatalyst for Water Splitting—An Experimental and Theoretical Review

et al. 2021

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Hydrogen produced from water using photocatalysts driven by sunlight is a sustainable way to overcome the intermittency issues of solar power and provide a green alternative to fossil fuels. TiO2 has been used as a photocatalyst since the 1970s due to its low cost, earth abundance, and stability. There has been a wide range of research activities in order to enhance the use of TiO2 as a photocatalyst using dopants, modifying the surface, or depositing noble metals. However, the issues such as wide bandgap, high electron-hole recombination time, and a large overpotential for the hydrogen evolution reaction (HER) persist as a challenge. Here, we review state-of-the-art experimental and theoretical research on TiO2 based photocatalysts and identify challenges that have to be focused on to drive the field further. We conclude with a discussion of four challenges for TiO2 photocatalysts—non-standardized presentation of results, bandgap in the ultraviolet (UV) region, lack of collaboration between experimental and theoretical work, and lack of large/small scale production facilities. We also highlight the importance of combining computational modeling with experimental work to make further advances in this exciting field.

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“…The synthesis of TiO 2 nanocrystalline thin films; with Pt-loaded through use of radio frequency magnetron sputtering method (RF); was described by Matsuoka et al 238 They investigated that visible light was responsive for water decomposed in the occurrence of TiO 2 nanocrystalline. 239 Bocharov et al 240 estimated theoretically the photocatalytic fitness of tinniest single wall fluorite structured titania (4,4) nanotube (NT) possessing three layers each (O–Ti–O) and doped by V, Ni, Mn, Sc, Cr, Fe, Co, Zn and Cu atoms substituted for host Ti atoms. They had associated electronic structure of ground state.…”

Section: Applications Of Tio 2 Nanostructuresmentioning

confidence: 99%