First-Principles Insights on Acetone Vapor Manganese Ferrite Solid Surface Interactions

The electronic properties of MnFe2O4 nanostructure including the adsorption behavior of six possible adsorption sites of acetone vapors on MnFe2O4 base material are investigated using the first-principles technique. The adsorption behavior of acetone vapors on MnFe2O4 material was studied using Bader charge transfer, energy band gap, average-energy- gap variation and adsorption energy. The most suitable adsorption sites of acetone vapor molecules on MnFe2O4 nanostructure are studied at an atomistic level. The structural stability of MnFe2O4 nanostructure is ascertained in terms of formation energy. The density-of-states (DOS) spectrum provides the perception of electronic properties of MnFe2O4 nanostructure. The energy band gap and DOS evidently supports the adsorption of acetone molecules on MnFe2O4 nanostructure. The changes in the energy band gap and density of states are noticed upon the interaction of acetone vapors on MnFe2O4 nanostructure. The DOS spectrum shows the variation in peak maxima due to the electron transmission between acetone vapor molecules and MnFe2O4 material. The interaction of hydrogen atom in an acetone molecule onto an oxygen atom in MnFe2O4 is noticed to be a more favorable site rather than other interaction sites. The finding reveals that MnFe2O4 adsorbate surface could be efficiently utilized to check the presence of acetone vapors in the environment. [GRAPHICS]