Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO2 Nanotube for Water-Splitting Applications

Lin, Yin-Pai; Isakoviča, Inta; Gopejenko, Aleksejs; Ivanova, Anna; Začinskis, Aleksandrs; Eglitis, R. I.; D’yachkov, P. N.; Piskunov, Sergei

doi:10.3390/nano11112900

Cited by 11 publications

(6 citation statements)

References 43 publications

(67 reference statements)

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“…When the Hubbard U parameter for titanium d-orbitals U Ti(d) = 4.2 eV is incorporated, the resulting optical absorption spectrum shows a red shift compared to neglect of the Hubbard correction. Interestingly, despite these adjustments, our analysis reveals that there is no significant difference in the absorption characteristics between the TiO 2 surfaces with and without the Hubbard correction [23,62,63]. This finding suggests that the Hubbard correction does not markedly alter the absorption properties of these surfaces, at least within the range of our study.…”

Section: Pristine Surfacesmentioning

confidence: 49%

Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms

Lin,

Neilande,

Bandarenka

et al. 2024

Crystals

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Excited state calculations are performed to predict the electronic structure and optical absorption characteristics of Cu-doped anatase TiO2 nanofilms, focusing on their (101) and (001) surface terminations. Using model structures that successfully represent the equilibrium positions of deposited Cu atoms on the TiO2 surface, a comprehensive analysis of the absorption spectra for each considered model is made. The proposed modeling reveals phenomena when photogenerated electrons from TiO2 tend to accumulate in the vicinity of the deposited Cu atoms exposed to photon energies surpassing the band gap of TiO2 (approximately 3.2 eV). The crucial transition states that are essential for the creation of potential photocatalytic materials are identified through detailed calculations of the excited states. These insights hold substantial promise for the strategic design of advanced photocatalytic materials. The obtained results provide a base for subsequent analyses, facilitating the determination of heightened surface reactivity, photostimulated water splitting, and antibacterial properties.

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Section: Pristine Surfacesmentioning

confidence: 49%

Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms

Lin,

Neilande,

Bandarenka

et al. 2024

Crystals

Self Cite

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“…To increase the accuracy of the method used, as well as to obtain simulation results relevant to photocatalysis, the exciton finite lifetime and behavior should be computed (figure 12, 'dynamic simulation' panel). It is not accessible with geometry optimization methods only, that are performed at 0 K. One way to alleviate this drawback of simulation endeavors is to use TD-DFT [313][314][315][316][317][318][319][320][321].…”

Section: Dynamical Evolution Of Simulated Photocatalytic Systemsmentioning

confidence: 99%

Activating two-dimensional semiconductors for photocatalysis: a cross-dimensional strategy

Botella,

Cao,

Celis

et al. 2024

J. Phys.: Condens. Matter

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The emerging 2D semiconductors substantially extend materials bases for versatile applications such as semiconductor photocatalysis demanding semiconductive matrices and large surface areas. The dimensionality, while endowing 2D semiconductors the unique properties to host photocatalytic functionality of pollutant removal and hydrogen evolution, hurdles the activation paths to form heterogenous photocatalysts where the photochemical processes are normally superior over these on the mono-compositional counterparts. In this perspective, we present a cross-dimensional strategy to employ the nD (n=0-2) clusters or nanomaterials as activation partners to boost the photocatalytic activities of the 2D semiconductors. The formation principles of heterogenous photocatalysts are illustrated specifically for the 2D matrices, followed by selection criteria of them among the vast 2D database. The computer investigations are illustrated in the density functional theory route and machine learning benefitted from the vast samples in the 2D library. Synthetic realizations and characterizations of the 2D heterogenous systems are introduced with an emphasis on chemical methods and advanced techniques to understand materials and mechanistic studies. The perspective outlooks cross-dimensional activation strategies of the 2D materials for other applications such as CO2 removal, and materials matrices in other dimensions which may inspire incoming research within these fields.

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“…This shift can render the material inactive for photocatalytic H 2 production from water splitting. Another approach to developing photocatalysts that are responsive to both UV irradiation (290-400 nm) and VIS light (400-700 nm) is to dope TiO 2 with anions such as N, C, S, B, F, and P [30,[87][88][89]91,[151][152][153][154][155][156][157][158][159], which leads to the presence of p states near the VB. For a photocatalyst aimed at overall water splitting, the ideal E g is around 2.0 eV, and the band edges should straddle the redox potential levels of water [160].…”

Section: Nonmetal Ion Dopingmentioning

confidence: 99%

“…In order to improve the utilization of sunlight and the separation and transfer of photoexcited carriers, researchers have tried various methods to modify TiO 2 in recent years. In addition to morphological engineering through the design and fabrication of diverse nanostructures such as nanotubes [24], quantum dots [25], ultrathin nanosheets [26], and nanowires [27], to boost specific surface area, foreign dopant incorporation [28][29][30][31], such metal doping, metal nanoparticles (NPs) depositing, and nonmetal doping, has been demonstrated as an effective method to optimize the electronic property of TiO 2 and expand the range of optical response.…”

Section: Introductionmentioning

confidence: 99%

Recent Progress of Ion-Modified TiO2 for Enhanced Photocatalytic Hydrogen Production

Zhao,

Tang,

Liu

et al. 2024

Molecules

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Harnessing solar energy to produce hydrogen through semiconductor-mediated photocatalytic water splitting is a promising avenue to address the challenges of energy scarcity and environmental degradation. Ever since Fujishima and Honda’s groundbreaking work in photocatalytic water splitting, titanium dioxide (TiO2) has garnered significant interest as a semiconductor photocatalyst, prized for its non-toxicity, affordability, superior photocatalytic activity, and robust chemical stability. Nonetheless, the efficacy of solar energy conversion is hampered by TiO2’s wide bandgap and the swift recombination of photogenerated carriers. In pursuit of enhancing TiO2’s photocatalytic prowess, a panoply of modification techniques has been explored over recent years. This work provides an extensive review of the strategies employed to augment TiO2’s performance in photocatalytic hydrogen production, with a special emphasis on foreign dopant incorporation. Firstly, we delve into metal doping as a key tactic to boost TiO2’s capacity for efficient hydrogen generation via water splitting. We elaborate on the premise that metal doping introduces discrete energy states within TiO2’s bandgap, thereby elevating its visible light photocatalytic activity. Following that, we evaluate the role of metal nanoparticles in modifying TiO2, hailed as one of the most effective strategies. Metal nanoparticles, serving as both photosensitizers and co-catalysts, display a pronounced affinity for visible light absorption and enhance the segregation and conveyance of photogenerated charge carriers, leading to remarkable photocatalytic outcomes. Furthermore, we consolidate perspectives on the nonmetal doping of TiO2, which tailors the material to harness visible light more efficiently and bolsters the separation and transfer of photogenerated carriers. The incorporation of various anions is summarized for their potential to propel TiO2’s photocatalytic capabilities. This review aspires to compile contemporary insights on ion-doped TiO2, propelling the efficacy of photocatalytic hydrogen evolution and anticipating forthcoming advancements. Our work aims to furnish an informative scaffold for crafting advanced TiO2-based photocatalysts tailored for water-splitting applications.

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Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO2 Nanotube for Water-Splitting Applications

Cited by 11 publications

References 43 publications

Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms

Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms

Activating two-dimensional semiconductors for photocatalysis: a cross-dimensional strategy

Recent Progress of Ion-Modified TiO2 for Enhanced Photocatalytic Hydrogen Production

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