Theoretical insights about the possibility of removing Pb2+ and Hg2+ metal ions using adsorptive processes and matrices of carboxymethyl diethylaminoethyl cellulose and cellulose nitrate biopolymers
| Autor: | Douglas Henrique Pereira, Sílvio Quintino de Aguiar Filho, Thifany Justo Santos, Adão Marcos Ferreira Costa |
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| Rok vydání: | 2021 |
| Předmět: |
Metal ions in aqueous solution
02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry.chemical_compound Adsorption chemistry Computational chemistry Diethylaminoethyl cellulose Materials Chemistry Density functional theory Reactivity (chemistry) Molecular orbital Physical and Theoretical Chemistry Cellulose 0210 nano-technology Spectroscopy Natural bond orbital |
| Zdroj: | Journal of Molecular Liquids. 331:115730 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2021.115730 |
| Popis: | In this work, computer simulations based on the density functional theory (DFT) were used to investigate the interaction of heavy metals mercury (Hg2+) and lead (Pb2+) with the cellulose-derived adsorptive matrices, carboxymethyl diethylaminoethyl cellulose (CM-DEAEC) and cellulose nitrate (NC). Molecular Electrostatic Potential, Frontier Molecular Orbital (FMO) and reactivity indexes (RI) analyses were performed and allowed identifying the possible sites of interaction, that were in the functional groups –OH and –COO− for CM-DEAEC and in the functional groups –OH and –NO2 for NC. The structural analyzes have proven that the interactions occur because the bond lengths between the metal ions and the matrices are close and the vibrational frequencies changed after complexation. The adsorption, binding and Gibbs energies showed that the CM-DEAEC matrix is that best interacts with the Pb2+ and Hg2+ ions. The NBO results allowed the identification of the ligand and antiligant orbitals involved in the adsorption process and corroborated with the values of the structural and energetic parameters. The results found in the study show that the theoretical data provide subsidies for a possible experimental approach and future applications for effluent treatments. |
| Databáze: | OpenAIRE |
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