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

摘要

The electronic properties of TiO$_2$ nanostructure are explored using densityfunctional theory. The adsorption properties of acetone on TiO$_2$nanostructure are studied in terms of adsorption energy, average energy gapvariation and Mulliken charge transfer. The density of states spectrum and theband structure clearly reveals the adsorption of acetone on TiO$_2$nanostructures. The variation in the energy gap and changes in the density ofcharge 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 placebetween acetone vapor and TiO$_2$ base material. The findings show that theadsorption property of acetone is more favorable on TiO$_2$ nanostructure.Suitable adsorption sites of acetone on TiO$_2$ nanostructure are identified atatomistic level. From the results, it is confirmed that TiO$_2$ nanostructurecan be efficiently utilized as a sensing element for the detection of acetonevapor in a mixed environment.