Investigating the adsorption performance of CO2, SO2, NH3 and CH4 molecules on Sb3(TM)O6 (TM = Sc, Ti, V, Cr, Mn, Fe, Ni, and Co) clusters for gas-sensing applications

Abstract

Inorganic molecular clusters (IMCs) belong to a trending class of materials with unique structures and properties. Due to having a gap among the cages, they attract the attention of many researchers. This study is carried out in order to investigate the mechanism of adsorption of CO₂, SO₂, NH₃ and CH₄ gases on Sb₃(TM)O₆ (where TM is Sc, Ti, V, Cr, Mn, Fe, Ni, and Co) molecular clusters for gas-sensing applications. The structural and electronic properties, along with chemical stability, are determined through density functional theory (DFT) and molecular dynamics (MD) simulations. The adsorption energy of Sb₃(TM)O₆ for the CO₂, SO₂, NH₃ and CH₄ gases is calculated. The properties and charge analysis of fully loaded clusters are studied through quantum topology of atoms in molecule (QTAIM) and charge-transfer integrals.