Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study

Solimannejad, Mohammad; Jouypazadeh, Hamidreza; Kamalinahad, Saeedeh; Noormohammadbeigi, Motahareh

doi:10.22036/pcr.2016.16051

Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study

Document Type : Regular Article

Authors

Mohammad Solimannejad ¹

Hamidreza Jouypazadeh ²

Saeedeh Kamalinahad ³

Motahareh Noormohammadbeigi ³

¹ Arak University

² Young Researcher and Elite Club, Kashan Branch, Islamic Azad University, Kashan, Iran

³ Young Researcher and Elite Club, Arak Branch, Islamic Azad University, Arak, Iran

https://doi.org/10.22036/pcr.2016.16051

Abstract

DFT calculations were used to investigate adsorptionof 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.

Graphical Abstract