Investigation of fluorine adsorption on nitrogen doped MgAl2O4 surface by first-principles

Abstract

The nature of fluorine adsorption on pure and N doped MgAl2O4 surface has been investigated by first-principles calculations based on the density functional theory. Calculated results indicate that MgAl2O4 surface is fluorine-loving, not hydrophilic. Nitrogen doped MgAl2O4 (100) surface shows the highest fluorine adsorption performance and fluorine atom preferentially adsorbs on the Mg-Al bridge site. The fluorine adsorption intensity follow this order: Nitrogen doped MgAl2O4 (100)>Al2O3 (0001)>MgAl2O4 (100)>MgO (100). In-depth PDOS analysis suggested that 2p orbitals of F atom strongly hybridized with 3s- and 3p-orbitals of Al atom contribute to its high adsorption intensity. According to the analysis of Hirshfeld charge, the excellent fluorine adsorption performance of nitrogen doped MgAl2O4 attributes to the electron compensation effect of nitrogen atom and strong electrostatic interactions. All these evidences demonstrate a fact nitrogen doped MgAl2O4 is a promising candidate for fluorine removal.