Density functional theory insights into the solvent effect on the binding energies of Cd <sup>2+</sup> in functionalized MOFs
Vu Thi Hoa
Abstract
= 0.96-0.98). These results directly address the pressing need for efficient cadmium remediation technologies in a variety of aqueous-organic media by offering crucial theoretical guidance for the design of solvent-adaptive MOF adsorbents optimized for particular industrial effluent compositions.
Topics & Concepts
ChemistrySolvationDensity functional theorySolventBinding energyAcetonitrileAdsorptionSolvent effectsComputational chemistryAqueous solutionHydrogen bondBinding affinitiesHybrid functionalPolarity (international relations)Rational designCOSMO-RSNatural bond orbitalAffinitiesSolvent polarityCombinatorial chemistryAcceptorSolvent modelsPhysical chemistryAnthraceneMetal-Organic Frameworks: Synthesis and ApplicationsCovalent Organic Framework ApplicationsMagnesium Oxide Properties and Applications