Adsorption studies of ethanol and butanol on Co3O4 nanostructures - A DFT study

•The electronic properties of Co3O4 base material is studied using density functional theory (DFT).•The adsorption of ethanol and n-butanol molecules on Co3O4 nanostructures are explored using DFT method.•The adsorption of n-butanol is observed to be more favorable on Co3O4 nanostructures.•The prominent adsorption sites of ethanol and n-butanol on Co3O4 nanostructures are identified in atomistic level.•The results confirm that Co3O4 nanostructures can be used as ethanol and n-butanol sensor.

The electronic properties of Co3O4 nanostructures are explored using density functional theory. The adsorption properties of ethanol and n-butanol vapors on Co3O4 nanostructures are investigated in terms of adsorption energy, Mulliken charge transfer and average energy gap variation. The band structure and density of spectrum gives the insights on the adsorption properties of ethanol and n-butanol on Co3O4 base material. The change in the energy gap and variation in the charge density is observed upon adsorption of ethanol and n-butanol on p-type Co3O4 base material. The findings show that the adsorption property of n-butanol is more favorable on Co3O4 nanostructures. The prominent adsorption sites of ethanol and n-butanol on Co3O4 nanostructures are identified in atomistic level. From the results, it is clearly evident that Co3O4 nanostructures can be efficiently used as sensing element for the detection of ethanol and n-butanol vapors in the atmosphere.

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