DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)
Abstract
:1. Introduction
2. Results
2.1. Optimization and Electronic Structure of ZnTiO3 and TiO2
2.2. Adsorption of the MB Dye on the Structures
3. Discussion
3.1. Optimization and Electronic Structure of ZnTiO3 and TiO2
3.2. Adsorption of the MB Dye on the Oxide Models
4. Materials and Methods
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Adsorbent | Software Used | Basis Set Used/Functional Used | Bandgap (eV) | Reference |
---|---|---|---|---|
ZnTiO3 | CASTEP | GGA/SP-PBE | 3.14 | [1] |
ZnTiO3 | CASTEP | GGA+U | 3.28 | [1] |
ZnTiO3 | MS-DMol3 | GGA/PBE | 3.10 | [5] |
ZnTiO3 | MS-DMol3 | GGA/PPE-grime | 3.53 | [5] |
ZnTiO3 | MS-DMol3 | GGA/PPE-TS | 3.12 | [5] |
ZnTiO3 | Experimental | 3.18 | [15] | |
ZnTiO3 | VASP | GGA/PBE | 2.96 | [15] |
ZnTiO3 | CASTEP | GGA/PW91 | 3.47 | [18] |
ZnTiO3 | ABINIT | HSE06 | 4.25 | [56] |
ZnTiO3 | ABINIT | GGA/NC | 3.25 | [56] |
ZnTiO3 | ABINIT | LDA/NC | 3.05 | [56] |
ZnTiO3 | ABINIT | GGA/ultrasoft | 2.96 | [56] |
ZnTiO3 | ABINIT | LDA/ultrasoft | 2.86 | [56] |
ZnTiO3 | VASP | GGA/PBE+U | 3.16 | This study |
ZnTiO3 | VASP | GGA/PBE | 2.20 | This study |
TiO2 | VASP | HSE06 | 3.20 | [62] |
TiO2 | VASP | GGA/PBE | 2.55 | [58] |
TiO2 | VASP | GGA/PBE+U | 3.11 | [58] |
TiO2 | Experimental | 3.20 | [53] | |
TiO2 | CASTEP | GGA/PBE | 2.70 | [53] |
TiO2 | CASTEP | GGA/PBE+U | 3.34 | [53] |
TiO2 | ABINIT | GGA/PBE | 2.08 | [64] |
TiO2 | ABINIT | GW | 3.71 | [64] |
TiO2 | VASP | GGA/PBE | 2.31 | This study |
TiO2 | VASP | GGA/PBE+U | 3.21 | This study |
Adsorbent | Dye | Software Used | Basis Set/Functional Used | Adsorption | References | |
---|---|---|---|---|---|---|
eV | kJ/mol | |||||
ZnTiO3 (101) | TPA-1 | CASTEP | GGA/PBE | −1.41 | −136.39 | [66] |
ZnTiO3 (101) | TPA-2 | CASTEP | GGA/PBE | −1.63 | −157.47 | [66] |
ZnTiO3 (101) | TPA-3 | CASTEP | GGA/PBE | −5.82 | −561.33 | [66] |
ZnTiO3 (101) | TPA-4 | CASTEP | GGA/PBE | −2.37 | −228.19 | [66] |
ZnTiO3 (101) (H) | MB | VASP | GGA/PBE | −1.31 | −126.76 | This study |
ZnTiO3 (101) (SP) | MB | VASP | GGA/PBE | −2.92 | −282.05 | This study |
TiO2 (101) | R4-BT | VASP | GGA/PBE | −1.40 | −135.46 | [58] |
TiO2 (101) | R4-F2BT | VASP | GGA/PBE | −1.39 | −134.50 | [58] |
TiO2 (101) | R4-BO | VASP | GGA/PBE | −1.39 | −134.50 | [58] |
TiO2 (101) | R6-Bz | VASP | GGA/PBE | −1.40 | −135.46 | [58] |
TiO2 (101) | R6-BT | VASP | GGA/PBE | −1.38 | −133.53 | [58] |
TiO2 (101) | R6-F2BT | VASP | GGA/PBE | −1.37 | −132.56 | [58] |
TiO2 (101) | R6-B0 | VASP | GGA/PBE | −1.37 | −132.56 | [58] |
TiO2 (101) | R6-Bz | VASP | GGA/PBE | −1.38 | −133.53 | [58] |
TiO2 (101) (SP) | MB | VASP | GGA/PBE | −0.12 | −11.61 | This study |
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Jaramillo-Fierro, X.; Capa, L.F.; Medina, F.; González, S. DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101). Molecules 2021, 26, 3780. https://doi.org/10.3390/molecules26133780
Jaramillo-Fierro X, Capa LF, Medina F, González S. DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101). Molecules. 2021; 26(13):3780. https://doi.org/10.3390/molecules26133780
Chicago/Turabian StyleJaramillo-Fierro, **mena, Luis Fernando Capa, Francesc Medina, and Silvia González. 2021. "DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)" Molecules 26, no. 13: 3780. https://doi.org/10.3390/molecules26133780