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Abstract In this work, the abilities of simple and heteroatomdoped
graphenes for the adsorption of several ions (sodium,
calcium, magnesium, chloride, carbonate, sulfate, and nitrate)
were studied using theoretical methods. The results of this
work could be helpful for future studies in the water desalination
projects because the considered ions are the major
existing ions in water. The structures of all graphenes and their
complexes with these ions were optimized in the gas phase
and water (using PCM model). Moreover, the interaction energies
in the gas phase and water, atomic charges, secondorder
perturbation energies (from NBO calculations), and
QTAIM results were obtained to provide more evidences related
to these interactions. The obtained energies showed
more favorable interactions in water versus than those in the
gas phase. Among all graphenes, aluminum-doped graphene
showed the highest and nitrogen-doped graphene showed the
least adsorption energies. QTAIM calculations indicated the
noticeable electron densities in bond critical points for all interactions,
and the Laplacians of electron densities confirmed
nonbonding nature for the most of interactions. Population
analyses revealed that the HOMO-LUMO gap in doped
graphene was increased in comparing with simple graphene
that make them as potential candidates for detection of these

تحت نظارت وف ایرانی

2017-4 | Professor Hossein Tavakol


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تحت نظارت وف ایرانی