Density functional theory (DFT) study of O3 molecules adsorbed on nitrogen-doped TiO2/MoS2 nanocomposites: applications to gas sensor devices
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Density functional theory calculations were carried out to investigate the adsorption behaviors of O3 molecules on the undoped and N-doped TiO2/MoS2 nanocomposites. With the inclusion of vdW interactions, which correctly account the long-range dispersion energy, the adsorption energies and final geometries of O3 molecules on the nanocomposite surfaces were improved. For O3 molecules on the considered nanocomposites, the binding sites were located on the fivefold coordinated titanium atoms of the TiO2 anatase. The structural properties of the adsorption systems were examined in view of the bond lengths and bond angles. The variation of electronic structures was also discussed in view of the density of states, molecular orbitals and distribution of spin densities. The results suggest that the adsorption of the O3 molecule on the N-doped TiO2/MoS2 nanocomposite is more favorable in energy than that on the pristine one, indicating that the N-doped nanocomposite has higher sensing capability than the pristine one. This implies that the N-doped TiO2/MoS2 nanocomposite would be an ideal O3 gas sensor. However, our calculations thus provide a theoretical basis for the potential applications of TiO2/MoS2 nanocomposites as efficient O3 sensors, leading to very interesting results in the context of air quality measurement.
KeywordsDensity functional theory TiO2 O3 TiO2/MoS2 nanocomposite Adsorption
This work has been supported by Azarbaijan Shahid Madani University.
- 6.J.F. Banfied, D.R. Veblen, Conversion of perovskite to anatase and TiO2 (B)—a TEM study and the use of fundamental building-blocks for understanding relationships among the TiO2 minerals. J. Am. Mineral. 77, 545–557 (1992)Google Scholar
- 13.P.A. Lee, Physics and Chemistry of Materials with Layered Structures: Optical and Electrical Properties (Reidel, Dordrecht, 1976)Google Scholar
- 14.A. Aruchamy (ed.), Photochemistry and Photovoltaics of Layered Semiconductors (Kluwer, Dordrecht, 1992)Google Scholar
- 23.A. Abbasi, J.J. Sardroodi, Modified N-doped TiO2 anatase nanoparticle as an ideal O3 gas sensor: insights from density functional theory calculations. Comput. Theor. Chem. 2016, 15–28 (1095)Google Scholar
- 27.The code, OPENMX, pseudoatomic basis functions, and pseudopotentials are available on a web site http://www.openmxsquare.org
- 32.M.D. Piane, S. Vaccari, M. Corno, P. Ugliengo, Silica-based materials as drug adsorbents: first principle investigation on the role of water microsolvation on ibuprofen adsorption. J. Phys. Chem. A 118(31), 5801–5807 (2014)Google Scholar
- 33.N. Tasinato, D. Moro, P. Stoppa, C.A. Pietropolli, P. Toninello, S. Giorgianni, Adsorption of F2Cdbnd CFCl on TiO2 nano-powder: structures, energetics and vibrational properties from DRIFT spectroscopy and periodic quantum chemical calculations. Appl. Surf. Sci. 353, 986–994 (2015)CrossRefGoogle Scholar
- 39.Web page at: http://rruff.geo.arizona.edu/AMS/amcsd.php
- 40.R.W.G. Wyckoff, Crystal structures, 2nd edn. (Interscience Publishers, New York, 1963)Google Scholar