10.1007/s40097-017-0226-5

A novel nitrogen dioxide gas sensor based on TiO2-supported Au nanoparticles: a van der Waals corrected DFT study

XML HTML PDF
  • Amirali Abbasi*1,
  • Jaber Jahanbin Sardroodi1,
  1. Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, IR Department of Chemistry, Faculty of Basic Sciences, Azarbaijan Shahid Madani University, Tabriz, IR Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, IR
Cover Image

Published in Issue 15-05-2017

How to Cite

Abbasi, A., & Sardroodi, J. J. (2017). A novel nitrogen dioxide gas sensor based on TiO2-supported Au nanoparticles: a van der Waals corrected DFT study. Journal of Nanostructure in Chemistry, 7(2 (June 2017). https://doi.org/10.1007/s40097-017-0226-5
Crossref
Scopus
Google Scholar
Europe PMC

HTML views: 123

PDF views: 119

Abstract

Abstract The interactions of nitrogen dioxide molecule with TiO 2 -supported Au nanoparticles were investigated using density functional theory. Surface Au atoms on the TiO 2 -supported Au overlayer were found to be the most favorable binding sites, thus making the adsorption process very strong. Both oxygen and nitrogen atoms of the NO 2 molecule can bind to the Au surface by forming strong chemical bonds. The adsorption of NO 2 molecule on the considered structures gives rise to significant changes in the bond lengths, bond angles, and adsorption energies of the complex systems. The results indicate that NO 2 adsorption on the TiO 2 -supported Au nanoparticle by its oxygen atoms is energetically more favorable than the NO 2 adsorption by its nitrogen atom, indicating the strong binding of NO 2 to the TiO 2 -supported Au through its oxygen atoms. Thus, the bridge configuration of TiO 2 /Au + NO 2 is found to be the most stable configuration. Both oxygen and nitrogen atoms of NO 2 move favorably towards the Au surface, as confirmed by significant overlaps in the PDOSs of the atoms that forming chemical bonds. This study not only suggests a theoretical basis for gas-sensing properties of the TiO 2 -supported Au nanoparticles, but also offers a rational approach to develop nanostructure-based chemical sensors with improved performance.

Keywords

  • Density functional theory,
  • NO2,
  • TiO2-supported Au nanoparticle,
  • PDOS
HTML PDF

References

  1. Fujishima and Honda (1972) Electrochemical photolysis of water at a semiconductor electrode (pp. 37-38) https://doi.org/10.1038/238037a0
  2. Fujishima et al. (1999) Bkc
  3. Abbasi and Sardroodi (2016) N-doped TiO2 anatase nanoparticles as a highly sensitive gas sensor for NO2 detection: insights from DFT computations (pp. 1153-1164) https://doi.org/10.1039/C6EN00159A
  4. Abbasi and Sardroodi (2016) Modified N-doped TiO2 anatase nanoparticle as an ideal O3 gas sensor: insights from density functional theory calculations (pp. 2457-2469)
  5. Fujishima et al. (1992) TiO2 photocatalysis and related surface phenomena (pp. 515-582) https://doi.org/10.1016/j.surfrep.2008.10.001
  6. Batzilla et al. (2007) Surface studies of nitrogen implanted TiO2 (pp. 36-43)
  7. Isley and Penn (2006) Relative brookite and anatase content in sol–gel synthesized titanium dioxide nanoparticles https://doi.org/10.1021/jp061417f
  8. Rumaiz et al. (2009) Oxygen vacancies in N doped anatase TiO2: experiment and first-principles calculations https://doi.org/10.1063/1.3272272
  9. Buonsanti et al. (2008) Nonhydrolytic synthesis of high-quality anisotropically shaped brookite TiO2 nanocrystals (pp. 11223-11233) https://doi.org/10.1021/ja803559b
  10. Cassaignon et al. (2007) Selective synthesis of brookite, anatase and rutile nanoparticles: thermolysis of TiCl4 in aqueous nitric acid (pp. 6689-6695) https://doi.org/10.1007/s10853-007-1496-y
  11. Di Paola et al. (2007) Preparation of photocatalytic brookite thin films 515(7) (pp. 3527-3529) https://doi.org/10.1016/j.tsf.2006.10.114
  12. Djaoued et al. (2004) Sol–gel nanocrystalline brookite-rich titania films 58(21) (pp. 2618-2622) https://doi.org/10.1016/j.matlet.2004.03.034
  13. Iskandar et al. (2007) Enhanced photocatalytic performance of brookite TiO2 macroporous particles prepared by spray drying with colloidal templatings (pp. 1408-1412) https://doi.org/10.1002/adma.200601822
  14. Kobayashi et al. (2007) One-step synthesis of TiO2 (B) nanoparticles from a water-soluble titanium complex (pp. 5373-5376) https://doi.org/10.1021/cm071370q
  15. Li et al. (2007) Anatase, brookite, and rutile nanocrystals via redox reactions under mild hydrothermal conditions: phase-selective synthesis and physicochemical properties (pp. 4969-4976) https://doi.org/10.1021/jp0673258
  16. Reddy et al. (2006) Room temperature synthesis and Li insertion into nanocrystalline rutile TiO2 8(8) (pp. 1299-1303) https://doi.org/10.1016/j.elecom.2006.05.021
  17. Shibata et al. (2007) Comparison of photochemical properties of brookite and anatase TiO2 films (pp. 1359-1362) https://doi.org/10.1039/b315777f
  18. Haruta et al. (1987) Novel gold catalysts for the oxidation of carbon monoxide at a temperature far below 0 & #xB0;C 16(2) (pp. 405-408) https://doi.org/10.1246/cl.1987.405
  19. Landon et al. (2002) Direct formation of hydrogen peroxide from H2/O2 using gold catalysts https://doi.org/10.1039/b205248m
  20. Molina and Hammer (2005) Some recent theoretical advances in the understanding of the catalytic activity of Au (pp. 21-31) https://doi.org/10.1016/j.apcata.2005.01.050
  21. Okumura et al. (2003) Preparation of supported gold catalysts by gas-phase grafting of gold acethylacetonate for low-temperature oxidation of CO and of H2 (pp. 73-84) https://doi.org/10.1016/S1381-1169(03)00020-7
  22. Lopez and Norskov (2002) Catalytic CO oxidation by a gold nanoparticle: a density functional study (pp. 11262-11263) https://doi.org/10.1021/ja026998a
  23. Chen and Goodman (2006) Structure–activity relationships in supported Au catalysts (pp. 22-33) https://doi.org/10.1016/j.cattod.2005.10.007
  24. Kung et al. (2003) Supported Au catalysts for low temperature CO oxidation (pp. 425-432) https://doi.org/10.1016/S0021-9517(02)00111-2
  25. Hayashi et al. (1998) Selective vapor-phase epoxidation of propylene over Au/TiO2 catalysts in the presence of oxygen and hydrogen (pp. 566-575) https://doi.org/10.1006/jcat.1998.2157
  26. Salama et al. (1996) Highly selective catalytic reduction of NO by H2 over Au 0 and Au(I) impregnated in NaY zeolite catalysts 162(2) (pp. 169-178) https://doi.org/10.1006/jcat.1996.0274
  27. Rodriguez et al. (2002) Activation of gold on titania: adsorption and reaction of SO2 on Au/TiO2 (110) (pp. 5242-5250) https://doi.org/10.1021/ja020115y
  28. Chen and Goodman (2004) The structure of catalytically active gold on titania 306(5694) (pp. 252-255) https://doi.org/10.1126/science.1102420
  29. Cosandey and Madey (2001) Growth, morphology, interfacial effects and catalytic properties of au on TiO2 https://doi.org/10.1142/S0218625X01000884
  30. Vittadini and Selloni (2002) Small gold clusters on stoichiometric and defected TiO2 anatase (101) and their interaction with CO: a density functional study (pp. 353-361) https://doi.org/10.1063/1.1481376
  31. Chrétien and Metiu (2007) O2 evolution on a clean partially reduced rutile TiO2 (110) surface and on the same surface precovered with Au1 and Au2: the importance of spin conservation https://doi.org/10.1063/1.2770462
  32. Molina et al. (2004) Adsorption of O2 and oxidation of CO at Au nanoparticles supported by TiO2 (110) 120(16) https://doi.org/10.1063/1.1687337
  33. Lin et al. (2013) A new resonance Rayleigh scattering method for the determination of trace O3 in air using rhodamine 6G as probe (pp. 6627-6630) https://doi.org/10.1039/c3ra00020f
  34. Hohenberg and Kohn (1964) Inhomogeneous electron gas (pp. B864-B868) https://doi.org/10.1103/PhysRev.136.B864
  35. Kohn and Sham (1965) Self-consistent equations including exchange and correlation effects (pp. A1133-A1138) https://doi.org/10.1103/PhysRev.140.A1133
  36. Ozaki, T., Kino, H., Yu, J., Han, M.J., Kobayashi, N., Ohfuti, M., Ishii, F., et al.: The code OpenMX, pseudoatomic basis functions, and pseudopotentials are available on a web site ‘
  37. http://www.openmxsquare.org
  38. ’ (2017). Accessed 2 Mar 2017
  39. Ozaki (2003) Variationally optimized atomic orbitals for large-scale electronic structures https://doi.org/10.1103/PhysRevB.67.155108
  40. Ozaki and Kino (2004) Numerical atomic basis orbitals from H to Kr https://doi.org/10.1103/PhysRevB.69.195113
  41. Perdew et al. (1981) Generalized gradient approximation made simple https://doi.org/10.1103/PhysRevLett.78.1396
  42. Koklj (2003) Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale (pp. 155-168) https://doi.org/10.1016/S0927-0256(03)00104-6
  43. Grimme (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction (pp. 1787-1799) https://doi.org/10.1002/jcc.20495
  44. Grimme et al. (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu https://doi.org/10.1063/1.3382344
  45. Grimme et al. (2011) Effect of the damping function in dispersion corrected density functional theory (pp. 1456-1465) https://doi.org/10.1002/jcc.21759
  46. Downs, R.T.: Web page at:
  47. http://rruff.geo.arizona.edu/AMS/amcsd.php
  48. (2014). Accessed 9 May 2014
  49. Wyckoff (1963) Interscience Publishers
  50. Lei et al. (2010) First principles study of the size effect of TiO2 anatase nanoparticles in dye-sensitized solar cell https://doi.org/10.1088/0965-0393/18/2/025004
  51. Liu et al. (2013) CO adsorption and oxidation on N-doped TiO2 nanoparticles (pp. 13037-13044) https://doi.org/10.1021/jp4001972
  52. Lazzeri et al. (2001) Structure and energetics of stoichiometric TiO2 anatase surfaces https://doi.org/10.1103/PhysRevB.63.155409
  53. Wu et al. (2013) Adsorption of arginine–glycine–aspartate tripeptide onto negatively charged rutile (110) mediated by cations: the effect of surface hydroxylation (pp. 2567-2579) https://doi.org/10.1021/am3031568
  54. Liu et al. (2012) First principles study of the adsorption of a NO molecule on N-doped anatase nanoparticles (pp. 8312-8318) https://doi.org/10.1016/j.apsusc.2012.05.053
  55. Breedon et al. (2010) Adsorption of NO2 on oxygen deficient ZnO (2110) for gas Sensing applications: a DFT study 14(39) (pp. 16603-16610) https://doi.org/10.1021/jp105733p
  56. Tamijani et al. (2016) Adsorption of noble-gas atoms on the TiO2 (110) surface: an ab initio assisted study with van der Waals corrected DFT 120(32) (pp. 18126-18139) https://doi.org/10.1021/acs.jpcc.6b05949
  57. Longa et al. (2006) Correlation of electronic structures and crystal structures with photocatalytic properties of undoped, N-doped and I-doped, TiO2 (pp. 71-76) https://doi.org/10.1016/j.cplett.2005.12.036
  58. Gao et al. (2009) Photocatalytic activity and electronic structure analysis of N-doped anatase TiO2: a combined experimental and theoretical study 32(9) (pp. 867-872) https://doi.org/10.1002/ceat.200800624
  59. Reed et al. (1985) Natural population analysis 83(2) (pp. 735-746) https://doi.org/10.1063/1.449486