Investigation of triphenylamine-based sensitizer characteristics and adsorption behavior onto ZnTiO3 perovskite (1 0 1) surfaces for dye-sensitized solar cells using first-principle calculation

Cherifi, Kacem; Cheknane, Ali; Hilal, Hikmat S.; Benghia, Ali; Rahmoun, Khadidja; Benyoucef, B.

doi:10.1016/j.chemphys.2019.110595

Cited by 23 publications

(7 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In fact, the MB molecule oriented parallel to the surface shows a strong preference for the methyl group of the molecule, while the aromatic ring bends slightly away from the surface due to electrostatic repulsion between the N and S atoms from the aromatic ring and surface oxygen. This is consistent with several studies reporting good adsorption results for dye molecules oriented perpendicular to the adsorbent surface [57,66,67]. Greathouse et al mentioned that at very high concentrations, this dye forms aggregates that are adsorbed vertically to the surface [68].…”

Section: Adsorption Of the Mb Dye On The Oxide Modelssupporting

confidence: 90%

“…To study MB adsorption, an optimized molecular structure was used [68]. The bulk of both ZnTiO 3 and TiO 2 crystals was cleaved on the surface (101), since it is the most stable surface according to the literature [54,57,62,66,82] An appropriate vacuum thickness of each structure was chosen by calculating the surface energy. For both ZnTiO 3 and TiO 2 surface models, a vacuum of 20 Å was added.…”

Section: Methodsmentioning

confidence: 99%

“…The shape of the dye molecules anchored to the oxide significantly affects the molecular adsorption energy. Therefore, calculating the adsorption energy value gives insight into the adherence strength and shape of molecule-surface bonding [66]. The higher the adsorption energy, the higher the retention of the dye on the oxide surface, this being a desirable condition to apply to subsequent photosensitive processes.…”

Section: Adsorption Of the Mb Dye On The Oxide Modelsmentioning

confidence: 99%

See 2 more Smart Citations

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

et al. 2021

View full text Add to dashboard Cite

The search for alternative materials with high dye adsorption capacity, such as methylene blue (MB), remains the focus of current studies. This computational study focuses on oxides ZnTiO3 and TiO2 (anatase phase) and on their adsorptive properties. Computational calculations based on DFT methods were performed using the Viena Ab initio Simulation Package (VASP) code to study the electronic properties of these oxides. The bandgap energy values calculated by the Hubbard U (GGA + U) method for ZnTiO3 and TiO2 were 3.17 and 3.21 eV, respectively, which are consistent with the experimental data. The most favorable orientation of the MB adsorbed on the surface (101) of both oxides is semi-perpendicular. Stronger adsorption was observed on the ZnTiO3 surface (−282.05 kJ/mol) than on TiO2 (–10.95 kJ/mol). Anchoring of the MB molecule on both surfaces was carried out by means of two protons in a bidentate chelating (BC) adsorption model. The high adsorption energy of the MB dye on the ZnTiO3 surface shows the potential value of using this mixed oxide as a dye adsorbent for several technological and environmental applications.

show abstract

Section: Adsorption Of the Mb Dye On The Oxide Modelssupporting

confidence: 90%

Section: Methodsmentioning

confidence: 99%

Section: Adsorption Of the Mb Dye On The Oxide Modelsmentioning

confidence: 99%

See 1 more Smart Citation

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

et al. 2021

View full text Add to dashboard Cite

show abstract

“…The adsorption of the MB molecule on the anatase surface was modeled using the following previously optimized parameters: tetragonal TiO 2 with a cell = 3.82 Å × 3.82 Å × 9.70 Å <90° × 90° × 90°> [ 81 ]. For the lanthanum anchoring and MB adsorption studies, the bulk of TiO 2 was cleaved at the stable surface (101) [ 82 , 83 , 84 ]. The TiO 2 and La/TiO 2 surfaces (101) consisted of seven semiconductor atomic layers with a p(3 × 3) supercell, containing 168 Ti atoms, 336 O atoms and 1 La atom on the doped surface.…”

Section: Methodsmentioning

confidence: 99%

La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study

2022

View full text Add to dashboard Cite

Density functional theory (DFT) is a widely used method for studying matter at the quantum level. In this study, the surface (101) of TiO2 (anatase phase) was considered to develop DFT calculations and explain the effect of lanthanum ion (La3+) on the electronic properties, adsorption capacity, and photocatalytic activity of this semiconductor. Due to the presence of the La3+ ion, the bandgap energy value of La/TiO2 (2.98 eV) was lower than that obtained for TiO2 (3.21 eV). TDOS analysis demonstrated the presence of hybrid levels in La/TiO2 composed mainly of O2p and La5d orbitals. The chemical nature of the La-O bond was estimated from PDOS analysis, Bader charge analysis, and ELF function, resulting in a polar covalent type, due to the combination of covalent and ionic bonds. In general, the adsorption of the methylene blue (MB) molecule on the surface (101) of La/TiO2 was energetically more favorable than on the surface (101) of TiO2. The thermodynamic stability of doping TiO2 with lanthanum was deduced from the negative heat-segmentation values obtained. The evidence from this theoretical study supports the experimental results reported in the literature and suggests that the semiconductor La/TiO2 is a potential catalyst for applications that require sunlight.

show abstract

“…The E ox Dye is regarded as the HOMO energy of the sensitizer, according to Koopmans's theorem, the E ox DyeÃ , the formulas in the following Eqs. ( 4)-( 6) [27,34,35] are used to compute ΔG inj , and ΔG reg , respectively.…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

Performance Enhancement of Dye-Sensitized Solar Cells: Solvation Model

Daoud¹,

Cheknane²,

Nunzi³

et al. 2022

Fluid Dynamics &Amp; Materials Processing

View full text Add to dashboard Cite

Investigation of triphenylamine-based sensitizer characteristics and adsorption behavior onto ZnTiO3 perovskite (1 0 1) surfaces for dye-sensitized solar cells using first-principle calculation

Cited by 23 publications

References 30 publications

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study

Performance Enhancement of Dye-Sensitized Solar Cells: Solvation Model

Contact Info

Product

Resources

About

Investigation of triphenylamine-based sensitizer characteristics and adsorption behavior onto ZnTiO3 perovskite (1 0 1) surfaces for dye-sensitized solar cells using first-principle calculation

Cited by 23 publications

References 30 publications

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study

Performance Enhancement of Dye-Sensitized Solar Cells: Solvation Model

Contact Info

Product

Resources

About

Investigation of triphenylamine-based sensitizer characteristics and adsorption behavior onto ZnTiO3 perovskite (1 0 1) surfaces for dye-sensitized solar cells using first-principle calculation