Abstract
d-glucose and its analogues have been studied as potential adsorbents for the removal of Na+, K+, Mg2+ and Ca2+ ions in adsorption desalination studies. Density Functional Theory calculations have been employed to examine the preferential adsorption of these ions at all the available sites of the three chosen substrates. Structure, energy, frontier molecular orbital and natural bond order analyses revealed the nature and strength of the non-bonded interactions between the adsorbate and the adsorbent. Divalent metal ions formed stronger interactions with the substrates than the monovalent metal ions. Molecular electrostatic surface potential analysis helped to understand the charge separation after the metal ion (Mn+) adsorption at the available sites on the substrate. The stability of the studied Mn+-substrate complexes is attributed to non-bonded interactions between the polar heteroatoms on the carbon backbone of the substrate with the positively charged Mn+ ions through electronic charge transfer. These findings can significantly impact the design of new adsorbents for adsorption desalination technology based on naturally available substrates that can be used effectively at ambient temperature.
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