Condensed Matter Physics, 2017, vol. 20, No. 4, 43708

Title: Sensing behavior of acetone vapors on TiO2 nanostructures — application of density functional theory
Author(s):
  V. Nagarajan (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu - 613 401, India) ,
  S. Sriram (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu - 613 401, India) ,
  R. Chandiramouli (School of Electrical and Electronics Engineering, Shanmugha Arts Science Technology and Research Academy (SASTRA) University, Tirumalaisamudram, Thanjavur, Tamil nadu - 613 401, India)

The electronic properties of TiO2 nanostructure is explored using density functional theory. The adsorption properties of acetone on TiO2 nanostructure is studied in terms of adsorption energy, average energy gap variation and Mulliken charge transfer. The density of states spectrum and band structure clearly reveals that the adsorption of acetone on TiO2 nanostructures. The variation in the energy gap and changes in the density of charge is observed upon adsorption of acetone on n-type TiO2 base material. The results of DOS spectrum reveals that the transfer of electrons takes place between acetone vapor and TiO2 base material. The findings show that the adsorption property of acetone is more favorable on TiO2 nanostructure. The suitable adsorption sites of acetone on TiO2 nanostructure are identified in atomistic level. From the results, it is confirmed that TiO2 nanostructure can be efficiently utilized as sensing element for the detection of acetone vapor in mixed environment.

Key words: TiO2, nanostructure, adsorption, acetone, energy gap
PACS: 71.15.Mb


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