Adsorption of F^-, Cl^-, Li⁺ and Na⁺ on the exterior surface of mg₁₂o₁₂ nanocage in the gas phase and water media: A DFT study

چکیده مقاله

DFT calculations were used to investigate adsorption of F^-, Cl^-, Li⁺ and Na⁺ ions on the exterior surface of Mg₁₂O₁₂ nanocage in the gas phase and water media. The most favorite position for adsorption of the studied anions and cations are atop of Mg and O atoms of Mg₁₂O₁₂, respectively. The strongest interaction is obtained when fluoride is located atop of Mg atom with the adsorption energy of -2.92 eV. In water media, adsorption energy of ions is reduced due hydration of ions and nanocage. Adsorption of the studied ions on the Mg₁₂O₁₂ nanocage is compared with adsorption of these ions on AlNNT surface. It is shown that Mg₁₂O₁₂ is more convenient adsorbent for fluoride ion than AlNNT.