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 aluminum phosphide (AlPSL, Al12P12) were carried out using the CAM‒B3LYP and wB97xd/6–31+G(d,p) methods. 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, one reaction path of three steps, was found. Reaction mechanisms of nitrosamine conversion to N2 and H2O on the BNSL, BeOSL, and AlPSL cages have two reaction steps: 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).
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Physica E: Low-dimensional Systems and Nanostructures
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
