Abstract
Adsorption of ozone-depleting chlorofluorocarbons (CFC) over Fe-doped borazine is of major global environmental concern. The first-principles conceptual density functional theory with the B3LYP/LANL2DZ/6-31G* level of theory is used to investigate the nature of CFCs including fluoro, chlorofluoro and hydrofluoro/chloro carbons (CH2FCl, CHF2Cl, CF2Cl2, CF2ClBr, and CF3Cl) adsorption on Fe doped borazine system. Maximum hardness and minimum electrophilicity principles were used to compute global reactivity parameters. According to our calculations, the embedded iron metal atom interacts rather weakly with the fluorine atom in CFC molecules. The adsorption energy, LUMO, HOMO, and density of states (DOS) were calculated using the optimal parameters. All the calculations and analyses denoted that the adsorption of the CFCmolecule on the Fe-doped borazine system occurred due to chemical adsorption and van der Waals interactions.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.