DFT Application on the Interaction Properties of Ethanol Vapors with MnFe2O4 Nanostructures

Abstract

The adsorption behavior of ethanol vapor molecules on MnFe2O4 (MFO) nanostructures was carried out using first-principles calculation. The structural stability including electronic properties of MFO spinel structure is explored using ab-initio method. From the phonon energy band structure, it is observed that there are no imaginary frequencies, which confirms the geometric stability of MFO. The global minima interaction sites of ethanol on MFO nanostructure are studied. The adsorption of ethanol molecule is exothermic, and the adsorption energy is calculated to be − 0.448 to − 0.882 eV per molecule. The density of states spectrum and band structure of MFO nanostructure get modified when the sensing material is exposed to the ethanol molecule atmosphere. Moreover, the interaction behavior of ethanol vapor molecules on MFO molecular structure is investigated with reference to the adsorption energy, Bader charge analysis, percentage of average energy gap variation. The desorption of ethanol vapor from MFO material have been studied and low recovery time in the order of 0.025 s is noticed. In addition, the most suitable adsorption sites of ethanol vapor molecules on spinel MnFe2O4 is identified and reported. The findings suggest the application of MFO material for the sensing of ethanol molecules.