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Polymer Bulletin

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26.08.2019 | Original Paper

DFT study of the application of polymers cellulose and cellulose acetate for adsorption of metal ions (Cd²⁺, Cu²⁺ and Cr³⁺) potentially toxic

verfasst von: Davi Texeira Reis, Igor Hernandes Santos Ribeiro, Douglas Henrique Pereira

Erschienen in: Polymer Bulletin | Ausgabe 7/2020

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Abstract

In this work, the functional density theory calculations were performed to investigate the interaction mechanism (adsorption) of Cu²⁺, Cr³⁺ and Cd²⁺ metal ions in cellulose (CE) and cellulose acetate (AC). After the optimization of the structures at their energy minima, the following analyses were performed: molecular electrostatic potential (MEPs), reactivity indexes, frontier molecular orbitals (FMOs), structural parameters, interaction energy and QTAIM analysis. The study of MEPs, FMOs and reactivity indexes showed that it is possible to predict the site of interaction. Structural analyses have proven that the interactions occur. The calculated electron interaction energies showed that all ions interact with the matrix of CE and AC, and among them, the Cr³⁺ ion was the one that interacted most effectively. Finally, the QTAIM analysis allowed to characterize the nature of the interaction, in which the interactions of cellulose acetate-Cr³⁺ and cellulose-Cu²⁺ presented electrostatic character, and the other interactions were partially covalent.

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Titel: DFT study of the application of polymers cellulose and cellulose acetate for adsorption of metal ions (Cd2+, Cu2+ and Cr3+) potentially toxic
verfasst von: Davi Texeira Reis
Igor Hernandes Santos Ribeiro
Douglas Henrique Pereira
Publikationsdatum: 26.08.2019
Verlag: Springer Berlin Heidelberg
Erschienen in: Polymer Bulletin / Ausgabe 7/2020
Print ISSN: 0170-0839
Elektronische ISSN: 1436-2449
DOI: https://doi.org/10.1007/s00289-019-02926-5

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