First-principles study on the optical spectrum of N/P doped TiO2-anatase

Zeng, Zhiping; Xu, Mingzhi; Sun, Yunzhou; Xu, Jiakun; Zhong, Yu

doi:10.1016/j.ijleo.2022.169231

Cited by 10 publications

(8 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The results for pure TiO 2 indicate a band gap of 2.10 eV (Fig. 2a), which closely aligns with other calculated values of 2.12 eV [23,24] or 2.15 eV [25]. However, this figure is lower than the experimental value of 3.2 eV, likely due to the theoretical calculation being based on idealized materials.…”

Section: Electronic Propertiessupporting

confidence: 88%

Study of electronic and optical properties of As-doped TiO2 using first principles

Luo,

Zhan

2024

View full text Add to dashboard Cite

Section: Electronic Propertiessupporting

confidence: 88%

Study of electronic and optical properties of As-doped TiO2 using first principles

Luo,

Zhan

2024

View full text Add to dashboard Cite

“…24 O 47 C (001) and Ti 24 O 47 N (001) systems are lower than that in the undoped bilayer Ti 24 O 48 (001) system. Therefore, the hydrogen production in the reduction reactions of the Ti 24 O 47 C (001) and Ti 24 O 47 N (001) systems is improved, and Ti 24 O 47 N (001) system is better.…”

mentioning

confidence: 85%

“…However, previous studies have not extensively compared the magnetic and photocatalytic characteristics of monodoped nonmetals among C, N, and S in 2D anatase TiO 2 and have generally focused on visible light effects and carrier activity. [23][24][25][26][27][28][29][30][31][32][33][34][35][36] Moreover, research on carrier lifetime and oxidationÀ reduction reactions is insufficient. Compared to 3D TiO 2 , 2D TiO 2 has a larger surface area, which enables better contact with the reactants and faster catalytic reactions.…”

Section: Introductionmentioning

confidence: 99%

“…The results showed that the photogenerated carriers were distributed on the (001) and (101) facets, which was beneficial for their separation and promoted the photocatalytic reaction. Zeng et al [ 24 ] explored the effect of nitrogen doping on the photocatalytic activity of anatase TiO 2 using experiments and DFT methods. Experimental and theoretical results showed that doping narrowed the E g and produced impurity levels, thus enhancing the redox ability.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

Wang,

Hou

2023

Physica Status Solidi (b)

View full text Add to dashboard Cite

Most studies have theoretically and experimentally investigated the effects of single‐element C/N/S doping on the magnetic and photocatalytic properties of three‐dimensional TiO2. However, only a few comparative studies are available on the magnetic and photocatalytic properties of two‐dimensional anatase TiO2 doped with C, N, or S. Based on the density functional theory framework, generalized gradient approximation + U method of the first principles is used to investigate the effects of doping three nonmetallic elements (C/N/S) on the magnetic and photocatalytic properties of bilayer anatase TiO2. The bilayer Ti24O47N (001) is found to have the lowest formation energy, the largest cohesion energy, is relatively stable, and exhibits magnetic property with a magnetic moment of −1.0 . The holes and electrons of Ti24O47N (001) system have longest carrier lifetime. The ratio of their average effective masses is 1.28, and the carrier separation in this system is good. The system is most favorable for the preparation of H2 and O2 from water decomposition. Within the 420–790 nm wavelength range, the Ti24O47N (001) system shows the strongest absorption spectrum intensity, the most prominent redshift, and the best activity. Thus, the bilayer Ti24O47N (001) system is an optimal photocatalyst.

show abstract

“…Besides, Çetin and co‐researchers used DFT+U and DFTB to compute chemical descriptors for TiO₂ surfaces, specifically examining oxygen vacancy formation energy and electronic structure to understand surface reactivity [18] . Furthermore, Zeng and co‐workers utilized DFT calculations, employing PBE exchange‐correlation functional and the projector‐augmented wave (PAW) method, to explore the optical spectrum of N/P‐doped TiO₂‐anatase [19] . Their findings indicated that N/P doping enhances visible light absorption, reduces the band gap, and aligns well with experimental results, suggesting the potential of N/P doping for improving the photocatalytic activity of TiO₂‐anatase.…”

Section: Introductionmentioning

confidence: 99%

Sustainable Sol‐Gel Approach for Visible Light‐Responsive Titanium Dioxide Nanoparticles in Efficient Diazinon Removal

Mohamad Idris,

Abdul Mu'minin,

Yoon

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

This study addresses water pollution challenges by employing photocatalysis as an effective solution. Titanium dioxide (TiO2) with unique characteristics is widely utilized in this approach. However, the design of nanosized TiO2 particles is crucial for enhancing photocatalytic performance during diazinon's photodegradation. As such, the TiO2 nanoparticles (NPs) were synthesized via the green sol‐gel method in this study, exhibit a mixed anatase‐brookite phase, a small particle size of 11.17 nm, and lower bandgap energy (3.00 eV) than pure anatase TiO2 of 3.20 eV, rendering them active under visible light. DFTB calculation was deployed to investigate the role of oxygen vacancies in reducing the bandgap energy. Experimentally measured (3.00 eV) and computationally (2.812 eV) determined bandgap energies align well. The TiO2 NPs demonstrate significant photocatalytic efficacy, degrading 73.3 % of diazinon within 210 min under sunlight, with a mineralization degree of 43.50 %, and 2‐isopropyl‐6‐methylpyrimidin‐4‐ol (IMP) was detected as the intermediate product. The photodegradation follows first‐order kinetics, and adsorption isotherm analysis fits the Langmuir model. ⋅O2− is identified as the predominant reactive oxygen species in the diazinon's photodegradation. Hence, the synthesized TiO2 NPs offer good reusability, maintaining a degradation efficiency of 67.4 % even after five cycles, showing good potential for wastewater treatment applications.

show abstract

First-principles study on the optical spectrum of N/P doped TiO2-anatase

Cited by 10 publications

References 20 publications

Study of electronic and optical properties of As-doped TiO2 using first principles

Study of electronic and optical properties of As-doped TiO2 using first principles

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)

Sustainable Sol‐Gel Approach for Visible Light‐Responsive Titanium Dioxide Nanoparticles in Efficient Diazinon Removal

Contact Info

Product

Resources

About

First-principles study on the optical spectrum of N/P doped TiO2-anatase

Cited by 10 publications

References 20 publications

Study of electronic and optical properties of As-doped TiO2 using first principles

Study of electronic and optical properties of As-doped TiO2 using first principles

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO2 (001)

Sustainable Sol‐Gel Approach for Visible Light‐Responsive Titanium Dioxide Nanoparticles in Efficient Diazinon Removal

Contact Info

Product

Resources

About

First‐Principles Study of the Effects of C/N/S Doping on the Magnetic and Photocatalytic Properties of a Bilayer Anatase TiO₂ (001)