Fe-doped titanite pigment: Synthesis, DFT/TDDFT calculations by Lanczos and Bethe-Salpeter equation methods and comparison of computational and experimental color properties

Vaselnia, S.Y.; Aminian, M. Khajeh; Motahari, Hamid

doi:10.1016/j.jpcs.2019.109244

Cited by 9 publications

(2 citation statements)

References 34 publications

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“…To approximate the bandgap energy of materials, the following Tauc equation was used (eq ) where α is the absorption coefficient, ν is the light frequency, h is Planck’s constant, A is a constant, and E g is the indirect bandgap for r = 1/2 and is the direct bandgap for r = 2.…”

Section: Methodsmentioning

confidence: 99%

SnO_2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

Bui

Nguyen

et al. 2021

ACS Appl. Nano Mater.

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Designing a heterojunction that can effectively degrade pollutants under different reaction conditions remains a challenge and question. Herein, an S-scheme model of oxygen-vacancies-defected tin dioxide nanoparticles and graphitic carbon nitride (SnO2–x /g-C3N4) is fabricated. This is also the first study activating photocatalysts by potassium peroxymonosulfate (PMS) for degrading rhodamine B (RhB) dye. Empirical evidence, including X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and Fourier-transform infrared spectroscopy (FTIR), show the presence and a combination of SnO2–x nanoparticles and g-C3N4 nanosheets. Optical, electrochemical analysis, and trapping experiments reveal the contribution of different charge states of oxygen vacancies, a visible light responsibility of 3.2 eV, and an S-scheme charge transfer to the strengthened photocatalytic performance of SnO2–x /g-C3N4. Besides, an S-scheme is accelerated to higher performance from 20% to 99.8% RhB 20 mg L–1 degradation via activating PMS in solution. This design and activation may promise applications in efficient water treatment.

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Section: Methodsmentioning

confidence: 99%

SnO_2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

Bui

Nguyen

et al. 2021

ACS Appl. Nano Mater.

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“…The Bethe–Salpeter equation (BSE) is also solved in the GW 0 calculation 64 using the epsilon package 65 in Quantum Espresso 66 to obtain ε 2 ( ω ). Furthermore, using the turbo Lanczos algorithm, 67 we investigated the absorption coefficient ( α ) to understand the optical behaviour of these systems in detail. 68 …”

Section: Computational Detailsmentioning

confidence: 99%

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

et al. 2023

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Study the effect of doping cobalt ions into Zn(2−x)CoxSiO4 [x = 0, 0.056 and 0.167] structures on the optical properties and color parameters: experiment and calculation

Dehghan Banadaki,

Khajeh Aminian,

Vaselnia

2024

Appl. Phys. A

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Fe-doped titanite pigment: Synthesis, DFT/TDDFT calculations by Lanczos and Bethe-Salpeter equation methods and comparison of computational and experimental color properties

Cited by 9 publications

References 34 publications

SnO_2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

SnO_2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Study the effect of doping cobalt ions into Zn(2−x)CoxSiO4 [x = 0, 0.056 and 0.167] structures on the optical properties and color parameters: experiment and calculation

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Fe-doped titanite pigment: Synthesis, DFT/TDDFT calculations by Lanczos and Bethe-Salpeter equation methods and comparison of computational and experimental color properties

Cited by 9 publications

References 34 publications

SnO2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

SnO2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

Revealing the electronic, optical and photocatalytic properties of PN-M2CO2 (P = Al, Ga; M = Ti, Zr, Hf) heterostructures

Study the effect of doping cobalt ions into Zn(2−x)CoxSiO4 [x = 0, 0.056 and 0.167] structures on the optical properties and color parameters: experiment and calculation

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Product

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SnO_2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

SnO_2–x Nanoparticles Decorated on Graphitic Carbon Nitride as S-Scheme Photocatalysts for Activation of Peroxymonosulfate

Revealing the electronic, optical and photocatalytic properties of PN-M₂CO₂ (P = Al, Ga; M = Ti, Zr, Hf) heterostructures