Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods
Por:
Elhoudi M., Oukhrib R., A. Celaya C., G. Araiza D., Abdellaoui Y., Barra I., Brahmi Y., Bourzi H., Reina M., Albourine A., Abou Oualid H.
Publicada:
1 ene 2022
Resumen:
Herein, bio-based alginates (Alg) containing metallic beads (Ce and Cu) were synthesized via an alginate cross-linking method, and their properties were studied using experimental techniques combined with theoretical simulations. Materials were characterized through Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), and scanning electron microscope (SEM) images, to determine the cross-linking structural features, thermal stability, and surface morphology of alginates. Besides, density functional theory (DFT) methods were employed to calculate global reactivity parameters such as HOMO–LUMO gap energies ( EH-L), electronegativity (?), hardness (?), and electrophilic and nucleophilic indicators, using both gas and aqueous media for the study of the complexation process. Among other features, characterization of the thermal properties showed that Alg@Ce and Alg@Cu alginate beads behave differently as a function of the temperature. This behavior was also predicted by the conformation energy differences between Alg@Ce and Alg@Cu, which were found out theoretically and explained with the combined study of the vibrational modes between the carboxylate group with either Ce or Cu. Overall, the reactivity of the Alg@Ce alginate bead was higher than that of the Alg@Cu counterpart, results could be used as a cornerstone to employed the materials here studied in a wide range of applications. Graphical abstract: [Figure not available: see fulltext.] © 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.
Filiaciones:
Elhoudi M.:
Analytical Chemistry and Environment Team, Laboratory of Materials and Environment, Faculty of Sciences, Ibn Zohr University, BP 8106, Agadir, 80000, Morocco
Oukhrib R.:
Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco
A. Celaya C.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, CP, Ciudad de México, 04510, Mexico
G. Araiza D.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, CP, Ciudad de México, 04510, Mexico
Abdellaoui Y.:
Faculty of Engineering, Environmental Engineering Department, Autonomous University of Yucatan, Mérida, Mexico
Barra I.:
Center of Excellence in Soil and Fertilizer Research in Africa CESFRA, Mohammed 6 Polytechnic University, Benguerir, Morocco
Brahmi Y.:
High Throughput Multidisciplinary Research Laboratory (HTMR), Mohammed VI Polytechnic University UM6P, Lot 660-Hay Moulay Rachid, Ben Guerir, 43150, Morocco
Bourzi H.:
Apply Chemistry-Physic Team, Faculty of Sciences, Ibn Zohr University, Agadir, Morocco
Reina M.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, CP, Ciudad de México, 04510, Mexico
Albourine A.:
Analytical Chemistry and Environment Team, Laboratory of Materials and Environment, Faculty of Sciences, Ibn Zohr University, BP 8106, Agadir, 80000, Morocco
Abou Oualid H.:
Faculté Des Sciences Et Techniques, Université Hassan II, B.P. 146, Casablanca, 20650, Morocco
MAScIR Foundation, Rabat Design, Rue Mohamed El Jazouli, Madinat Al Irfane, Rabat, 10100, Morocco
Green Energy Park, IRESEN-UM6P, Benguerir, Morocco
Green Submitted, All Open Access; Green
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