DFT investigation on adsorption of nitrosamine on C24, B12N12, Be12O12 and Al12P12 sodalite-like cage and their decomposition mechanism

Abstract

Structure optimizations for adsorption configurations of nitrosamine conformers on sodalite-like cages of carbon (CSL, C₂₄), boron nitride (BNSL, B₁₂N₁₂), beryllium oxide (BeOSL, Be₁₂O₁₂) and aluminium phosphide (AlPSL, Al₁₂P₁₂) were carried out using the density functional theory (DFT) method with CAM‒B3LYP level of theory. Energetics, enthalpies and Gibbs free energies of adsorptions of nitrosamine conformers were obtained. Reaction mechanisms of nitrosamine conformer conversion to N₂ and H₂O on the CSL, BNSL, BeOSL and AlPSL cages, and their energetic profiles were obtained. The nitrosamine conversion to N₂ and H₂O on the CSL cage, three step reaction was found. Reaction mechanisms of nitrosamine conversion to N₂ and H₂O on the BNSL, BeOSL and AlPSL cages are two step reaction which the first and second steps are adsorption and conversion steps, respectively. All the nanocages, CSL, BNSL, BeOSL and AlPSL can be used as catalysts in the conversion reaction of nitrosamine (toxic gas) to N₂ and H₂O (non‒toxic gases) and their catalytic performances are in order: AlPSL > BeOSL >> BNSL > CSL.