Doped 1D Nanostructures of Transition-metal Oxides: First-principles Evaluation of Photocatalytic Suitability

Yu F. Zhukovskii, S. Piskunov, O. Lisovski, D. Bocharov, R. A. Evarestov

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

4 Цитирования (Scopus)

Выдержка

The splitting of water molecules under the influence of solar light on semiconducting electrodes is a clean and renewable source for the production of hydrogen fuel. Its efficiency depends on the relative position of the band-gap edges or the induced defect levels with a proper band alignment relative to the redox H+/H2 and O2/H2O potentials. For example, TiO2 and ZnO bulk, as well as thick slabs (whose band gaps are ∼3.2–3.4 eV), can be active only for photocatalytic applications under UV irradiation (possessing ∼1 % solar energy conversion efficiency). Nevertheless, by adjusting the band gap through formation of nanostructures and further doping, the efficiency can be increased up to ∼15 % (for 2.0–2.2 eV band gap). We analyse results of DFT (density functional theory) calculations on TiO2 nanotubes and ZnO nanowires, both pristine and doped (e.g., by AgZn, CO, FeTi, NO and SO substitutes). To reproduce the energies of one-electron states better, we have incorporated the Hartree-Fock (HF) exchange into the hybrid DFT+HF Hamiltonian. Both the atomic and electronic structure of nanomaterials, simulated by us, are analysed to evaluate their photocatalytic suitability, including positions of the redox potential levels inside the modified band gap, the width of which corresponds to visible-light energies. Analysis of the densities of states (DOS) for considered nanostructures clearly shows that photocatalytic properties can be significantly altered by dopants. The chosen hybrid methods of first-principles calculations significantly simplify selection of suitable nanomaterials possessing the required photocatalytic properties under solar light irradiation.

Язык оригиналаанглийский
Страницы (с-по)461-476
Число страниц16
ЖурналIsrael Journal of Chemistry
Том57
Номер выпуска6
DOI
СостояниеОпубликовано - 1 июн 2017

Отпечаток

Oxides
Transition metals
Nanostructures
Energy gap
Nanostructured materials
Density functional theory
Doping (additives)
Irradiation
Crystal atomic structure
Hamiltonians
Hydrogen fuels
Carbon Monoxide
Energy conversion
Solar energy
Nanotubes
Electron energy levels
Conversion efficiency
Nanowires
Electronic structure
Defects

Предметные области Scopus

  • Химия (все)

Цитировать

Zhukovskii, Yu F. ; Piskunov, S. ; Lisovski, O. ; Bocharov, D. ; Evarestov, R. A. / Doped 1D Nanostructures of Transition-metal Oxides : First-principles Evaluation of Photocatalytic Suitability. В: Israel Journal of Chemistry. 2017 ; Том 57, № 6. стр. 461-476.
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abstract = "The splitting of water molecules under the influence of solar light on semiconducting electrodes is a clean and renewable source for the production of hydrogen fuel. Its efficiency depends on the relative position of the band-gap edges or the induced defect levels with a proper band alignment relative to the redox H+/H2 and O2/H2O potentials. For example, TiO2 and ZnO bulk, as well as thick slabs (whose band gaps are ∼3.2–3.4 eV), can be active only for photocatalytic applications under UV irradiation (possessing ∼1 {\%} solar energy conversion efficiency). Nevertheless, by adjusting the band gap through formation of nanostructures and further doping, the efficiency can be increased up to ∼15 {\%} (for 2.0–2.2 eV band gap). We analyse results of DFT (density functional theory) calculations on TiO2 nanotubes and ZnO nanowires, both pristine and doped (e.g., by AgZn, CO, FeTi, NO and SO substitutes). To reproduce the energies of one-electron states better, we have incorporated the Hartree-Fock (HF) exchange into the hybrid DFT+HF Hamiltonian. Both the atomic and electronic structure of nanomaterials, simulated by us, are analysed to evaluate their photocatalytic suitability, including positions of the redox potential levels inside the modified band gap, the width of which corresponds to visible-light energies. Analysis of the densities of states (DOS) for considered nanostructures clearly shows that photocatalytic properties can be significantly altered by dopants. The chosen hybrid methods of first-principles calculations significantly simplify selection of suitable nanomaterials possessing the required photocatalytic properties under solar light irradiation.",
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Doped 1D Nanostructures of Transition-metal Oxides : First-principles Evaluation of Photocatalytic Suitability. / Zhukovskii, Yu F.; Piskunov, S.; Lisovski, O.; Bocharov, D.; Evarestov, R. A.

В: Israel Journal of Chemistry, Том 57, № 6, 01.06.2017, стр. 461-476.

Результат исследований: Научные публикации в периодических изданияхОбзорная статья

TY - JOUR

T1 - Doped 1D Nanostructures of Transition-metal Oxides

T2 - First-principles Evaluation of Photocatalytic Suitability

AU - Zhukovskii, Yu F.

AU - Piskunov, S.

AU - Lisovski, O.

AU - Bocharov, D.

AU - Evarestov, R. A.

PY - 2017/6/1

Y1 - 2017/6/1

N2 - The splitting of water molecules under the influence of solar light on semiconducting electrodes is a clean and renewable source for the production of hydrogen fuel. Its efficiency depends on the relative position of the band-gap edges or the induced defect levels with a proper band alignment relative to the redox H+/H2 and O2/H2O potentials. For example, TiO2 and ZnO bulk, as well as thick slabs (whose band gaps are ∼3.2–3.4 eV), can be active only for photocatalytic applications under UV irradiation (possessing ∼1 % solar energy conversion efficiency). Nevertheless, by adjusting the band gap through formation of nanostructures and further doping, the efficiency can be increased up to ∼15 % (for 2.0–2.2 eV band gap). We analyse results of DFT (density functional theory) calculations on TiO2 nanotubes and ZnO nanowires, both pristine and doped (e.g., by AgZn, CO, FeTi, NO and SO substitutes). To reproduce the energies of one-electron states better, we have incorporated the Hartree-Fock (HF) exchange into the hybrid DFT+HF Hamiltonian. Both the atomic and electronic structure of nanomaterials, simulated by us, are analysed to evaluate their photocatalytic suitability, including positions of the redox potential levels inside the modified band gap, the width of which corresponds to visible-light energies. Analysis of the densities of states (DOS) for considered nanostructures clearly shows that photocatalytic properties can be significantly altered by dopants. The chosen hybrid methods of first-principles calculations significantly simplify selection of suitable nanomaterials possessing the required photocatalytic properties under solar light irradiation.

AB - The splitting of water molecules under the influence of solar light on semiconducting electrodes is a clean and renewable source for the production of hydrogen fuel. Its efficiency depends on the relative position of the band-gap edges or the induced defect levels with a proper band alignment relative to the redox H+/H2 and O2/H2O potentials. For example, TiO2 and ZnO bulk, as well as thick slabs (whose band gaps are ∼3.2–3.4 eV), can be active only for photocatalytic applications under UV irradiation (possessing ∼1 % solar energy conversion efficiency). Nevertheless, by adjusting the band gap through formation of nanostructures and further doping, the efficiency can be increased up to ∼15 % (for 2.0–2.2 eV band gap). We analyse results of DFT (density functional theory) calculations on TiO2 nanotubes and ZnO nanowires, both pristine and doped (e.g., by AgZn, CO, FeTi, NO and SO substitutes). To reproduce the energies of one-electron states better, we have incorporated the Hartree-Fock (HF) exchange into the hybrid DFT+HF Hamiltonian. Both the atomic and electronic structure of nanomaterials, simulated by us, are analysed to evaluate their photocatalytic suitability, including positions of the redox potential levels inside the modified band gap, the width of which corresponds to visible-light energies. Analysis of the densities of states (DOS) for considered nanostructures clearly shows that photocatalytic properties can be significantly altered by dopants. The chosen hybrid methods of first-principles calculations significantly simplify selection of suitable nanomaterials possessing the required photocatalytic properties under solar light irradiation.

KW - anatase titania nanotubes

KW - density functional calculations

KW - doping

KW - water splitting

KW - wurtzite zinc oxide nanowires

UR - http://www.scopus.com/inward/record.url?scp=85007614020&partnerID=8YFLogxK

U2 - 10.1002/ijch.201600099

DO - 10.1002/ijch.201600099

M3 - Review article

AN - SCOPUS:85007614020

VL - 57

SP - 461

EP - 476

JO - Israel Journal of Chemistry

JF - Israel Journal of Chemistry

SN - 0021-2148

IS - 6

ER -