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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study
Type
JournalPaper
Keywords
Adsorption of F-, Cl-, Li+ and Na+, Mg12O12 nanocage
Year
2016
Journal Physical Chemistry Research
DOI
Researchers Mohammad Solimannejad ، Hamidreza Jouypazadeh ، Saeedeh Kamalinahad ، Motahareh Noormohammadbeigi

Abstract

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.