Sensing behavior of acetone vapors on TiO${}_2$ nanostructures --- application of density functional theory

Abstract

The electronic properties of TiO${}_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO${}_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and Mulliken charge transfer. The density of states spectrum and the band structure clearly reveals the adsorption of acetone on TiO${}_2$ nanostructures. The variation in the energy gap and changes in the density of charge are observed upon adsorption of acetone on n-type TiO${}_2$ base material. The results of DOS spectrum reveal that the transfer of electrons takes place between acetone vapor and TiO${}_2$ base material. The findings show that the adsorption property of acetone is more favorable on TiO${}_2$ nanostructure. Suitable adsorption sites of acetone on TiO${}_2$ nanostructure are identified at atomistic level. From the results, it is confirmed that TiO${}_2$ nanostructure can be efficiently utilized as a sensing element for the detection of acetone vapor in a mixed environment.

arXiv comment13 pages, 14 figures, 3 tables

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