Abstract
TiO2 is extensively used in a variety of applications for photocatalysis and hydrogen evolution, it is almost the only material suitable for industrial use at present. This is because TiO2 has the most efficient photoactivity, the highest stability and the lowest cost. The development of new materials is strongly required to provide enhanced performances with respect to the photocatalytic properties and to find new uses for TiO2 photocatalysis. For this purpose, the electronic structures of titanium dioxide (TiO2) doped and co-doped with (Se, Zr) have been analyzed by ab initio calculations based on the density functional theory with the full-potential linearized-augmented-plane-wave method using GGA and Tb-mBJ potential.Doped or co-doped TiO2 reduces the band gap of TiO2; the stability of these systems is also checked, The introduced elements are localized in valence band which allow to have new energetic level and optical transition allowed from valence band to conduction band. Based on a comparison with the absorption and electronic properties, we show that the dopant plays a significant role in the photo-response of TiO2 under visible light irradiation.
Similar content being viewed by others
References
Al-Douri, Y., Reshak, A.H., Baaziz, H., Charifi, Z., Khenata, R., Ahmad, S., Hashim, U.: An ab initio study of the electronic structure and optical properties of CdS1xTex alloys. Sol. Energy 84, 1979–1984 (2010)
Anpo, M.: Use of visible light. Second-generation titanium dioxide photocatalysts prepared by the application of an advanced metal ion-implantation method. Pure ApplChem 72, 1787–1792 (2000)
Babanezhad, E., Beheshti, A.: The possibility of selective sensing of the straight-chain alcohols (including methanol to n-pentanol) using the C20 fullerene and C18NB nano cage. Chem Rev Lett 1, 82–88 (2018)
Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D., Luitz J.: WIEN2k, augmented plane wave local orbitals program for calculating crystal properties. Austria, Vienna (User’s Guide, WIEN2k 19.1 (Release 06/13/2019)) (2001)
Chen, X.B., Burda, C.: The electronic origin of the visible-light absorption properties of C-, N-and S-doped TiO2 nanomaterials. J Am Chem. Soc. 130, 5018 (2008)
Fuerte, M.D.H.A., Maira, A.J., Martinez-Arias, A., Fernadez-Garcia, M., Conesa, J.C., Soria, J.: Visible light-activated nanosized doped-TiO2 photocatalysts. ChemCommun 24, 2718–2719 (2001)
Gomathi Devi, L., Narasimha Murthy, B., GirishKumar, S.: Photocatalytic activity of TiO2 doped with Zn2+ and V5+ transition metal ions: influence of crystallite size and dopant electronic configuration on photocatalytic activity. Mat SciEng: B 166(1), 1–6 (2010)
Herrmann, J.-M.: Environmental photocatalysis: perspectives for China. Sci China Chem 53(9), 1831–1843 (2010)
Ihara, T., Miyoshi, M., Ando, M., Sugihara, S., Iriyama, Y.: Preparation of a visible-light-active TiO2 photocatalyst by RF plasma treatment. J Mater Sci 36, 4201–4207 (2001)
Janjanpour, M.H.N., Vakili, M., Daneshmehr, S., Jalalierad, K., Alipour, F.: Applying the B12N12 nanoparticle as the CO, CO2, H2O and NH3 sensor. Chem Rev Lett 1, 31–36 (2018)
Kokalj, A., Cry, X., Den, S.: A new program for displaying crystalline structures and electron densities. J. Mol. Gr Modell 17, 176–179 (2014)
Li, W., Wei, S.H., Duan, X.M.: Control of optical absorption edge of TiO2 through co-doped acceptors: the chemical trend. PhysLett A 378, 2275 (2014)
Liu, Y., Chen, X., Li, J., Burda, C.: Photocatalytic degradation of azo dyes by nitrogen-doped TiO2 nanocatalysts. Chemosphere 61, 11–18 (2005)
Malato, S., Fernandez-Ibanez, P., Maldonado, M.I., Blanco, J., Gernjak, W.: Decontamination and disinfection of water by solar photocatalysis: recent overview and trends. Catal. Today 147, 1–59 (2009)
Monkhorst, J.: Special points for Brillouin-zone integrations. J. Pack Phys. Rev. B 13, 5188 (1976)
Morassaei, M.S., Zinatloo-Ajabshir, S., Salavati-Niasari, M.: Nd2Sn2O7 nanostructures: new facile Pechini preparation, characterization, and investigation of their photocatalytic degradation of methyl orange dye. Adv. Powder Technol. 28(3), 697–705 (2017)
Morsali, A., Raissi, H., Mohammadifard, K.: Chem Rev Lett 3, 23–37 (2020)
Mortazavi-Derazkola, S., Zinatloo-Ajabshir, S., Salavati-Niasari, M.: Novel simple solvent-less preparation, characterization and degradation of the cationic dye over holmium oxide ceramic nanostructures. Ceram Int 41, 9593–9601 (2015)
Ohno, T., Mitsui, T., Matsumura, M.: Photocatalytic activity of S doped TiO2 photocatalyst under visible light. ChemLett 32, 364–365 (2003)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)
Rauf, G., Hwda, et al.: Adsorption behavior of the Al-and Ga-doped B12N12 nanocages on COn (n= 1, 2) and HnX (n= 2, 3 and X= O, N): a comparative study. Chem Rev Lett 2(3), 140–150 (2019)
Rostami-Vartooni, A., Nasrollahzadeh, M., Salavati, M., MonirehAtarod, N.: Photocatalytic degradation of azo dyes by titanium dioxide supported silver nanoparticles prepared by a green method using carpobrotusacinaciformis extract. J. Alloy. Compd. 689, 15–20 (2016)
Salavati-Niasari, M.: Nanoscalemicroreactor-encapsulation of 18-membered decaazamacrocycle nickel (II) complexes. InorgChemCommun 8(2), 174–177 (2005)
Salavati-Niasari, M., Hasanalian, J., Najafian, H.: Alumina-supported FeCl3, MnCl2, CoCl2, NiCl2, CuCl2, and ZnCl2 as catalysts for the benzylation of benzene by benzyl chloride. J. Mol. Catal. A: Chem. 209, 209–214 (2004)
Salavati-Niasari, M., Shakouri-Arani, M., Davar, F.: Microporous Mesoporous Mater. 116(1–3), 77–85 (2008)
Salavati-Niasari, M., Davar, F., Fereshteh Z.: Synthesis and characterization of ZnO nanocrystals from thermolysis of new precursor. Chem Eng J 146(3), 498–502 (2009)
Siadati, S.A., Rezazadeh, S.: Switching behavior of an actuator containing germanium, silicon-decorated and normal C20 fullerene. Chem Rev Lett 1(2), 77–81 (2018)
Takeuchi, K., Nakamura, I., Matsumoto, O., Sugihara, S., Ando, M., Ihara, T.: Preparation of visible-light-responsive titanium oxide photocatalysts by plasma treatment. ChemLett 29, 1354–1355 (2000)
Wang, S., Zhao, L., Bai, L., Yan, J., Jiang, Q., Lian, J.S.: Enhancing photocatalytic activity of disorder-engineered C/TiO2 and TiO2 nanoparticles. J Mater Chem A 2, 7439 (2014)
Wang, Y., Zhang, R., Li, J., et al.: First-principles study on transition metal-doped anatase TiO2. Nanoscale Res Lett 9, 46 (2014). https://doi.org/10.1186/1556-276X-9-46
Yamashita, H., Harada, M., Misaka, J., et al.: Application of ion beam techniques for preparation of metal ion-implanted TiO2 thin film photocatalyst available under visible light irradiation: metal ion implantation and ionized cluster beam method. J Synchrotron Rad 8, 569–571 (2001)
Yu, J.C., Zhang, L., Zheng, Z., Zhao, J.: Synthesis and characterization of phosphatedmesoporous titanium dioxide with high photocatalytic activity. Chem Mater 15, 2280–2286 (2003)
Zhao, Z., Liu, Q.: Mechanism of higher photocatalytic activity of anatase TiO2 doped with nitrogen under visible-light irradiation from density functional theory calculation. J Phys D ApplPhys 41, 1–10 (2008)
Zhao, Y.F., Li, C., Gong, Y.Y., Niu, L.Y.: Electronic and photonic behavior of (Fe or Co)-C codoped TiO2 mediated by H ions: first principles calculations. ChemPhysLett 638, 161 (2015)
Zhao, Y.F., Li, C., Gong, Y.Y., Niu, L.Y.: Ta and N modulated electronic, optical and photocatalytic properties of TiO2. Phys. Lett. A 380, 910–916 (2016)
Zinatloo-Ajabshir, S., Salehi, Z., Salavati-Niasari, M.: Green synthesis and characterization of Dy2Ce2O7 ceramic nanostructures with good photocatalytic properties under visible light for removal of organic dyes in water. J Clean Prod 192, 678–687 (2018)
Acknowledgements
We thank P. Blaha and K. Schwarzfor the Wien2K code and the wien2k users for very useful discussions.
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Mezzat, F., Zaari, H., El Kenz, A. et al. Effect of metal and non metal doping of TiO2 on photocatalytic activities: ab initio calculations. Opt Quant Electron 53, 86 (2021). https://doi.org/10.1007/s11082-020-02655-4
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11082-020-02655-4