Removal of Bismuth (III) ions from water solution using a cellulose-based nanocomposite: A detailed study by DFT and experimental insights

Towards determination of trace amount of bismuth (III) ions in real samples, we used cellulose/CBIMMT-resulted-ligand nanocomposite for its preconcentration and separation. The proposed nanocomposite was synthesized by immobilization of a ligand resulted by 4-(4'-chlorobenzylideneimino)-3-methyl-5-mercapto-1, 2, 4-triazole (CBIMMT) on nanocellulose. The properties of resulted nanocomposite were characterized by TEM, TGA, EDS, elemental analysis CHNS, and BET methods. Moreover, the density functional theory (DFT) was used to deep understanding the changes in the electronic structure of above-mentioned ligand upon Bi(III) adsorption. The most energetically favorable position of adsorption is achieved and the value of adsorption is calculated to be -543.5 kJ/mol that is indication of chemisorption. It is found that the charge distribution of ligand changes significantly upon Bi (III) surface interaction. The operational features such as pH, nanocomposite quantity, extraction time, eluent kind, ionic power and the volume of the sample were optimized for quantifiable determination of bismuth (III) ions. The calibration graph shows a linear range of Bi (III) between 10 and 500 ng mL(-1) with the detection limit of 2.68 ng mL(-1). The RSD was calculated to be 1.5%. The proposed nanocomposite was utilized as a sensitive sensor of bismuth (III) ions in the real samples. (C) 2019 Elsevier B.V. All rights reserved.