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

The electronic properties of MnFe 2 O 4 nanostructure including the adsorption behavior of six possible adsorption sites of acetone vapors on MnFe 2 O 4 base material are investigated using the first-principles technique. The adsorption behavior of acetone vapors on MnFe 2 O 4 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 MnFe 2 O 4 nanostructure are studied at an atomistic level. The structural stability of MnFe 2 O 4 nanostructure is ascertained in terms of formation energy. The density-of-states (DOS) spectrum provides the perception of electronic properties of MnFe 2 O 4 nanostructure. The energy band gap and DOS evidently supports the adsorption of acetone molecules on MnFe 2 O 4 nanostructure. The changes in the energy band gap and density of states are noticed upon the interaction of acetone vapors on MnFe 2 O 4 nanostructure. The DOS spectrum shows the variation in peak maxima due to the electron transmission between acetone vapor molecules and MnFe 2 O 4 material. The interaction of hydrogen atom in an acetone molecule onto an oxygen atom in MnFe 2 O 4 is noticed to be a more favorable site rather than other interaction sites. The finding reveals that MnFe 2 O 4 adsorbate surface could be efficiently utilized to check the presence of acetone vapors in the environment. Graphical Abstract