Exploring the Fe doped borazine system as a promising CFC adsorbent: A DFT study

[Display omitted] •Theoretical study of CFC adsorption in a Fe doped borazine system.•[Fe/BHN] system is a good material for CFC adsorption.•[Fe/BHN]-CFC is a suitable candidate for NLO material.•[Fe/BHN]-CFC is a good material for catalytic and sensor applications. 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.