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.
Highlights
The expansion of industries in recent years leads to emission of hazardous gases and vapors into the atmosphere
The band gap of TiO2 base material is observed along the gamma point (G) and it is observed that the band gap value of an isolated TiO2 nanostructure is found to be 2.43 eV with indirect gap
The adsorption of acetone molecules on TiO2 nanostructures is confirmed by the change in the adsorption energy, Mulliken charge transfer and average energy gap variation
Summary
The expansion of industries in recent years leads to emission of hazardous gases and vapors into the atmosphere. Acetone (CH3COCH3) is a chemical reagent utilized in laboratories and industries. This compound is widely used in purifying paraffin, dissolving plastics and in pharmaceutics. The high exposure to acetone to humans may cause mood swings, respiratory irritation and nausea. Breathing acetone in high ppm value may cause dizziness, respiratory tract irritation and loss of strength [2]. Among the transition metal oxide semiconductor, titanium dioxide (TiO2) is extensively investigated as a key material for technological application and fundamental research in the semiconductors, solar cell [4] and lithium-ion batteries [5] owing to its excellent chemical stability and low cost [6]. Only the first two crystal systems play a vital role in industrial applications
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