Combining multi-scale simulations and experiments to unveil the adsorption of methylene blue in graphene tridimensional-based materials

Leão, Mayara Bitencourt; Vendrame, Laura; Jauris, Iuri Medeiros; Zanella, Ivana; Fagan, Solange Binotto; Bordin, José Rafael; Matos, Carolina Ferreira de

doi:10.1039/d2me00268j

Cited by 5 publications

(13 citation statements)

References 45 publications

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“…An important point to be considered concerns the adsorptive efficiencies of 3D-rGO0 and 3D-rGO5 materials. Previous works verified that the 3D-rGO5 material has better adsorptive capacities, ,− which is not verified in this study. One explanation refers to the type of analyte investigated.…”

Section: Resultscontrasting

confidence: 91%

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Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Côrtes,

Bitencourt Leão,

Reis

et al. 2024

Langmuir

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To prevent eutrophication, controlling the phosphate concentration levels is one of the most important issues in surface water management. One of the most utilized methods is phosphate adsorption. However, its application faces a bottleneck due to the unclear understanding of adsorption and interaction mechanisms. The present work unlocks the phosphorus adsorption mechanisms in three-dimensional reduced graphene oxide with different reduction levels and pore sizes to remove phosphate from water using experiments and multiscale simulations. Experiments were performed to evaluate the influence of pH, ionic strength, and temperature on the adsorption. Molecular Dynamics and Ab Initio simulations evaluated the influence of the pore size and oxidation degrees of the materials. We show that the adsorption capacity of the materials increases with increasing pH and ionic strength and decreasing temperature. It is observed that the more oxidized the material and the less compact the structure, the better the adsorption. These results are theoretically explained in terms of the interaction of functional groups and the clustering of phosphate ions, which results in better adsorption in materials with larger pores. The underlying mechanisms for the 3D-reduced graphene oxide performance were confirmed by spectroscopy analysis. All the results show that 3D-reduced graphene oxide can sorb phosphate in different complex water remediation systems with characteristics that can be modulated by changing the material synthesis method.

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Section: Resultscontrasting

confidence: 91%

“…Also, this low adsorption is believed to be related to the drying method of the three-dimensional structure. This study used the materials as xerogels, with higher compaction and lower adsorptive capacities than those in a hydrogel form used in our previous studies. ,− …”

Section: Resultsmentioning

confidence: 99%

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Côrtes,

Bitencourt Leão,

Reis

et al. 2024

Langmuir

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“…The t 1/2 values for the sorption of atenolol on ox-CNT, 2D-rGO, 3D-rGO5, and 3D-rGO25 were 56.1, 150.0, 116.8, and 130.7 min, with an equilibrium time of 180, 510, 330, and 450 min. These values are higher than those previously found for safranin sorption in 3D-rGO5 ( t 1/2 of 14.4 and equilibrium in 120 min) and methylene blue ( t 1/2 of 6.59 and equilibration in 50 min) for the same material. The time difference between different analytes probably occurs due to the structure of the contaminants, which directly influences the interactions with the sorbent material in the sorption process.…”

Section: Resultscontrasting

confidence: 72%

“…In a previous study, where the synthesis method and the characterization of these materials were previously described, 47 the influence of the surface area and the degree of compaction of the structure in the sorption process is successive. The effect of the latter is also described in Leaõ et al, 57 where the use of theoretical studies corroborates the experimental data, proving that the evaluation of the degree of compaction of the structure is essential in the application of materials in the removal of organic contaminants from aqueous solution. Similar results are described for the same materials in removing paracetamol from water.…”

Section: Sorption Mechanismssupporting

confidence: 62%

“…Based on these aspects, 3D-rGO5 has outstanding advantages compared with the other two materials. In addition to the benefits of synthesis and toxicological evaluation of materials based on graphene in 3D format, its efficiency in the sorption of different classes of ions and molecules of environmental interest has been highlighted in a relevant way. ,,, Thus, this class of materials should be considered promising for treating water and sewage soon.…”

Section: Environmental Implicationsmentioning

confidence: 99%

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Nanocarbon Dimensionality and Oxidation Degree Influence the Sorption of Atenolol: Implications for Water Treatment

Leão,

Fernandes,

Ferreira de Matos Jauris

2024

ACS Appl. Nano Mater.

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Emerging contaminants, such as atenolol, in water environments are a reality that cannot be avoided. One of the alternatives to alleviating this situation is using materials capable of removing these compounds from water by adsorption. Many materials have proven efficient, and carbon nanomaterials can be emphasized. A gap in these studies is the comparison of different dimensions of the materials because carbon nanomaterials can be obtained in 0, 1, 2, or 3 dimensions. In this context, the present work aims to unravel the differences in the ability to absorb atenolol in carbon nanomaterials with different dimensions and degrees of oxidation: multiwalled carbon nanotubes, oxidized or not, reduced graphene oxide, and three-dimensional reduced graphene oxide with different degrees of oxidation. Experiments were performed to evaluate the kinetic and isothermal performance of the materials as well as their reuse. In addressing the abstract graphic: yes, both the dimensionality and the degree of oxidation influence the adsorption of the drug. The results showed that the sorptive capacity tends to increase with the increase in the dimensionality and with the degree of oxidation of the structures. Thus, the more oxidized three-dimensional reduced graphene oxide showed excellent interaction with atenolol, with a high sorptive capacity that can be quickly obtained. This better sorption capacity results from its oxidized structure and morphology with noncompacted cavities. Finally, the reuse study also showed excellent results for the same nanomaterial, underlining its performance in the present study. Thus, this tridimensional material is an efficient alternative for removing atenolol from aqueous environments and can be efficiently applied in water treatment.

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Can graphene-based composites and membranes solve current water purification challenges - a comprehensive review

Tewari,

Tatrari,

Kumar

et al. 2023

Desalination

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Combining multi-scale simulations and experiments to unveil the adsorption of methylene blue in graphene tridimensional-based materials

Abstract: This work aimed to combine different experiments and multi-scale theoretical approaches to understand the adsorption process of methylene blue in three-dimensional graphene-based materials. For this, experiments were carried out on...

Cited by 5 publications

References 45 publications

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Unraveling the Phosphorus Adsorption Mechanisms in Three-dimensional Reduced Graphene Oxide Materials

Nanocarbon Dimensionality and Oxidation Degree Influence the Sorption of Atenolol: Implications for Water Treatment

Can graphene-based composites and membranes solve current water purification challenges - a comprehensive review

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