DFT Investigation on the Electronic and Water Adsorption Properties of Pristine and N-Doped TiO2 Nanotubes 
for Photocatalytic Water Splitting Applications

Enriquez, John Isaac; Moreno, J.; David, Melanie; Arboleda, Nelson B.; Ong, Hui Lin; Villagracia, Al Rey

doi:10.1007/s11664-017-5342-y

Cited by 25 publications

(8 citation statements)

References 28 publications

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“… 10 After that, various theoretical studies have attempted to investigate the structural and electronic properties of TiO 2 NTs in different fields. 11 − 15 …”

Section: Introductionmentioning

confidence: 99%

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Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Al−Qurashi

Wazzan

2021

ACS Omega

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The power conversion efficiency (η) is the most important key to determine the efficiency of dye-sensitized solar cell (DSSC) devices. However, the calculation of η theoretically is a challenging issue since it depends on a large number of experimental and theoretical parameters with extensive related data. In this work, η was successfully predicted using the improved normal model with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for eight diphenylthienylamine-based (DP-based) dyes with various π-bridge adsorbed on titanium dioxide. The titanium dioxide is represented by a nanotube surface (TiO 2 NT); this surface is rarely investigated in the literature. The π-linker consists of five (DP1)- or six (DP2)-membered rings and contains none to three nitrogen atoms (D0–D3). The reliability of the estimated values was confirmed by the excellent agreement with those available for the two experimentally tested ones (DP2-D0 and DP2-D2). The deviations between the experimental and estimated values were in the ranges of 0.03 to 0.06 mA cm –2 , 0.05 to 0.3 mV, and 0.37 to 0.18% for short-circuits current density ( J sc ), open-circuit voltage ( V oc ), power conversion efficiency (%η), respectively. More importantly, the results revealed that using pyridine (DP2-D1), pyrimidine (DP2-D2), and 1,2,4-triazine (DP2-D3) improves the power conversion efficiencies in the range of 6.03 to 6.90%. However, the cyclopenta-1,3-diene (DP1-D0) shows superior performance with a predicted η value that reaches 9.55%.

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“… 10 After that, various theoretical studies have attempted to investigate the structural and electronic properties of TiO 2 NTs in different fields. 11 − 15 …”

Section: Introductionmentioning

confidence: 99%

“…The first attempt to synthesize TiO 2 NT-based DSSCs was in 2005 by Macák and his co-workers . After that, various theoretical studies have attempted to investigate the structural and electronic properties of TiO 2 NTs in different fields. − …”

Section: Introductionmentioning

confidence: 99%

Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Al−Qurashi

Wazzan

2021

ACS Omega

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“…The doping of TiO 2 with nonmetal elements is the main method to improve its photocatalytic performance, because the configuration of extranuclear electrons of non-metal elements is similar to the structure of oxygen atoms, with little effect on the original structure of TiO 2 . Concretely, nonmetallic doping usually uses carbon, nitrogen and other atoms that contain more empty p orbitals than oxygen to replace the oxygen atoms in TiO 2 , and thus the VB of TiO 2 is shifted upwards to reduce its band gap [97,98]. According to the first principles of DFT, Tian and Liu [99] calculated that S-doped anatase TiO 2 produces an S 3p hybrid energy level in the forbidden band and the VB shifts upward; thus, the band gap decreases, resulting in a redshift of the absorption spectrum.…”

Section: Non-metal Dopingmentioning

confidence: 99%

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review

Gao

2020

Nanotechnology Reviews

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Currently, energy and environmental problems are becoming more serious. The use of solar energy to split water and produce clean, renewable hydrogen as an energy source is a feasible and effective approach to solve these problems. As the most promising semiconductor material for photocatalytic water splitting, TiO2-based nanomaterials have received increasing attention from researchers in academia and industry in recent years. This review describes the research progress in the theoretical calculations of TiO2-based photocatalysts in water splitting. First, it briefly introduces some commonly used theoretical calculation methods, the crystal structure of TiO2 and its photocatalytic mechanism, and the principle of doping and heterojunction modification to improve the photocatalytic performance of TiO2. Subsequently, the adsorption state of water molecules with different coverages on the surface of TiO2, the rate-limiting steps of the splitting of water molecules on the surface of TiO2, and the transfer process of photogenerated current carriers at the interface between water molecules and TiO2 are analyzed. In addition, a brief review of research into the theoretical calculations of TiO2-based commercial photocatalysts in the field of water splitting is also provided. Finally, the calculation of TiO2-based photocatalytic water-splitting simulations is summarized, and possible future research and development directions are discussed.

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“…To simulate the lowest lying excited state potential energy surface which represents the reaction under photo-irradiation, we adopted the unrestricted DFT (UM06L) method for triplet state calculation. The unrestricted DFT method is occasionally used for the calculations of photo-catalytic reactions [41,50,51]. The M06L functional has been examined with some variants of the coupled clusters [52,53] and other DFT functionals for systems including metals [52][53][54].…”

Section: Computational Detailsmentioning

confidence: 99%

Effect of Water Molecule on Photo-Assisted Nitrous Oxide Decomposition over Oxotitanium Porphyrin: A Theoretical Study

et al. 2020

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Water vapor has generally been recognized as an inhibitor of catalysts in nitrous oxide (N2O) decomposition because it limits the lifetime of catalytic reactors. Oxygen produced in reactions also deactivates the catalytic performance of bulk surface catalysts. Herein, we propose a potential catalyst that is tolerant of water and oxygen in the process of N2O decomposition. By applying density functional theory calculations, we investigated the reaction mechanism of N2O decomposition into N2 and O2 catalyzed by oxotitanium(IV) porphyrin (TiO-por) with interfacially bonded water. The activation energies of reaction Path A and B are compared under thermal and photo-assisted conditions. The obtained calculation results show that the photo-assisted reaction in Path B is highly exothermic and proceeds smoothly with the low activation barrier of 27.57 kcal/mol at the rate determining step. The produced O2 is easily desorbed from the surface of the catalyst, requiring only 4.96 kcal/mol, indicating the suppression of catalyst deactivation. Therefore, TiO-por is theoretically proved to have the potential to be a desirable catalyst for N2O decomposition with photo-irradiation because of its low activation barrier, water resistance, and ease of regeneration.

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DFT Investigation on the Electronic and Water Adsorption Properties of Pristine and N-Doped TiO2 Nanotubes for Photocatalytic Water Splitting Applications

Cited by 25 publications

References 28 publications

Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review

Effect of Water Molecule on Photo-Assisted Nitrous Oxide Decomposition over Oxotitanium Porphyrin: A Theoretical Study

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DFT Investigation on the Electronic and Water Adsorption Properties of Pristine and N-Doped TiO2 Nanotubes for Photocatalytic Water Splitting Applications

Cited by 25 publications

References 28 publications

Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Prediction of Power Conversion Efficiencies of Diphenylthienylamine-Based Dyes Adsorbed on the Titanium Dioxide Nanotube

Theoretical calculation of a TiO2-based photocatalyst in the field of water splitting: A review

Effect of Water Molecule on Photo-Assisted Nitrous Oxide Decomposition over Oxotitanium Porphyrin: A Theoretical Study

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Theoretical calculation of a TiO₂-based photocatalyst in the field of water splitting: A review