DFT studies on coordination models for adsorption essays of Cu(II) and Ni(II) solutions in modified silica gel with iminodiacetic groups

Carreño, Alexánder; Schott, Eduardo; Zárate, Ximena; Manríquez, J.; Vega, Juan Carlos Aparicio; Mardones, Miguel A.; Cowley, Alan H.; Chávez, Ivonnevonne; Hinestroza, Juan P.; Arratia‐Pérez, Ramiro

doi:10.1007/s11696-016-0022-6

Cited by 7 publications

(1 citation statement)

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“…The BE analysis established the fact that the more coordinated Zn(II) can extract the Zn(II) ions more efficiently. These results show good agreement with the previously reported work [ 8 , 34 ]. The hydration energy for [Zn(H 2 O) 6 ] 2+ is also listed in Table 2 , which is also consistent with the reported literature [ 35 ], and the slight difference may be due to the use of a different basis set and level of theory selected.…”

Section: Resultssupporting

confidence: 94%

Synthesis and Characterization of Functionalized Nanosilica for Zinc Ion Mitigation; Experimental and Computational Investigations

et al. 2020

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Zinc is an essential trace metal and its concentration above 4ppm reduces the aesthetic value of water. This study explores the possibility of using functionalized nanohybrids as Zn(II) ion scavengers from aqueous solution. Functionalized nanohybrids were synthesized by the attachment of thiosemicarbazide to silica. The material was characterized by TGA, SEM, FTIR, EDX, and BET analysis, which revealed ligand bonding to silica. The functionalized silica was employed as Zn(II) ion extractant in batch experiments and removed about 94.5% of the Zn(II) ions at pH 7, near zero point charge (6.5) in 30 min. Kinetics investigations revealed that zinc adsorption follows an intra particle diffusion mechanism and first-order kinetics (K = 0.1020 min−1). The data were fitted to Freundlich, Dubinin–Radushkevich, and Langmuir models and useful ion exchange parameters were determined. The impact of co-existing ions on Zn(II) ion sequestration was also studied and it was found that the adsorbent can be used for selective removal of zinc with various ions in the matrix. Quantum mechanical investigations revealed that the Zn(II) ion adsorption on ZnBS1 is more favorable, having higher binding energy (BE) (−178.1 kcal/mol) and ∆H (−169.8), and making tridentate complex with the N and S sites of the chelating ligand. The negative ∆G and BE values suggest highly spontaneous Zn(II) adsorption on the modified silica even at low temperatures.

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Section: Resultssupporting

confidence: 94%