Combined computational and experimental study about the incorporation of phosphorus into the structure of graphene oxide

Costa, Tainara L. G.; Freitas, Jair C. C.; Lacerda, Valdemar; Vieira, Mariana A.; Gonçalves, Gustavo R.; Cipriano, Daniel F.; Siervo, Abner de; Scopel, Wanderlã L.; Gonçalves, Arlan da Silva

doi:10.1039/d2cp03666e

Cited by 5 publications

(13 citation statements)

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“…Another recent study investigated incorporation of phosphoric acid during synthesis of graphene oxide and showed that phosphate can bind to graphene oxide both by hydrogen bonding to graphene oxide's functional groups and by covalent bonding under harsh synthesis conditions. 28 This study supports functionalized graphene nanomaterials as good candidates for phosphate binding. Therefore, in this work, we investigated pristine graphene and engineered graphenes such as curved graphene, graphene with vacancies, and oxygenated graphene containing epoxide and hydroxyl groups as sensor materials for the detection of phosphate through density functional theory (DFT) calculations.…”

Section: ■ Introductionsupporting

confidence: 68%

“…In a recent study, graphene-transition metal composites were used as adsorbents to remove phosphate from water; however, this approach relies on expensive and potentially toxic transition metals, therefore a cheaper functionalization such as oxygen, defects, or curvature control would be preferable. Another recent study investigated incorporation of phosphoric acid during synthesis of graphene oxide and showed that phosphate can bind to graphene oxide both by hydrogen bonding to graphene oxide’s functional groups and by covalent bonding under harsh synthesis conditions . This study supports functionalized graphene nanomaterials as good candidates for phosphate binding.…”

Section: Introductionmentioning

confidence: 57%

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Theoretical and Experimental Studies of Molecular Interactions between Engineered Graphene and Phosphate Ions for Graphene-Based Phosphate Sensing

Yong,

Nagaraja,

Krishnamoorthy

et al. 2023

ACS Appl. Nano Mater.

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Fundamental understanding of the interactions of nanoscale materials with molecules of interest is essential for the development of electronic devices, such as sensors. In particular, structures and molecular interaction properties of engineered graphenes are still largely unexplored, despite these materials' great potential to be used as molecular sensors. As an example of end user application, the detection of phosphorus in the form of phosphate in a soil environment is important for soil fertility and plant growth. However, due to the lack of an affordable technology, it is currently hard to measure the amount of phosphate directly in the soil; therefore, suitable sensor technologies need to be developed for phosphate sensors. In this work, pristine graphene and several modified graphene materials (oxygenated graphene, graphene with vacancies, and curved graphene) were studied as candidates for phosphate sensor materials using density functional theory (DFT) calculations. Our calculations showed that both pristine graphene and functionalized graphene were able to adsorb phosphate species strongly. In addition, these graphene nanomaterials showed selectivity of adsorption of phosphate with respect to nitrate, with stronger adsorption energies for phosphate. Furthermore, our calculations showed significant changes in electrical conductivities of pristine graphene and functionalized graphenes after phosphate species adsorption, in particular, on graphene with oxygen (hydroxyl and epoxide) functional groups. Experimental measurements of electrical resistivity of graphene before and after adsorption of dihydrogen phosphate showed an increase in resistivity upon adsorption of phosphate, consistent with the theoretical predictions. Our results recommend graphene and functionalized graphenebased nanomaterials as good candidates for the development of phosphate sensors.

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Section: ■ Introductionsupporting

confidence: 68%

Section: Introductionmentioning

confidence: 57%

Theoretical and Experimental Studies of Molecular Interactions between Engineered Graphene and Phosphate Ions for Graphene-Based Phosphate Sensing

Yong,

Nagaraja,

Krishnamoorthy

et al. 2023

ACS Appl. Nano Mater.

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“…Additionally, less abundant and weaker signals corresponding to other oxygenated functional groups, such as lactol (101 ppm), carbonyl (192 ppm), and carboxyl (167 ppm) groups, are also detected. The other dominant resonance in these spectra occurs at a chemical shift around 132 ppm, corresponding to

nuclei in hexagonal rings formed by

-hybridized carbon atoms, which are a common feature of both graphene oxides and graphite oxides [ 28 , 38 ]. The relative intensities of the resonances due to the oxygen-containing functional groups (mainly epoxy and hydroxyl groups) are higher in the case of the GOP sample, which agrees with previous reports indicating the high oxidation degree of samples prepared by the Tour method and its variations [ 27 , 28 , 39 ].…”

Section: Resultsmentioning

confidence: 99%

“…The GOP sheets were synthesized following a modified Tour method [ 27 ]. The amounts of H 2 SO 4 and H 3 PO 4 used in the reaction were changed in comparison with the route originally proposed by Tour et al [ 28 ], while keeping the total acid volume at 140 mL, using 50 mL of H 2 SO 4 and 90 mL of H 3 PO 4 . For the graphite oxidation reaction, about 1.0 g of the graphitic precursor was added to the H 2 SO 4 + H 3 PO 4 mixture, followed by the slow addition of 6.0 g of KMnO 4 .…”

Section: Methodsmentioning

confidence: 99%

Ecotoxicological Properties of Pure and Phosphorus-Containing Graphene Oxide Bidimensional Sheets in Daphnia magna

Mendoza-Villa,

Checca-Huaman,

Costa

et al. 2024

Toxics

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In this work, the synthesis and structural, thermal, vibrational, morphological, and electronic characterization of 2D-like pure graphene oxide (GO) and phosphorus-containing graphene oxide (GOP) sheets were investigated. The average thicknesses of GO and GOP were 0.8 μm and 3.1 μm, respectively. The electron energy-loss spectroscopy spectra were used to analyze the differences in the C-K and O-K energy edge bands between GO and GOP. In addition, colloidal stability was studied using dynamic light scattering and zeta potential physicochemical techniques, determining that as the concentration increases, the hydrodynamic diameter and electrostatic stability of GO and GOP increase. The colloidal stability was quite important to ensure the interaction between the suspended solid phase and the biomarker. The 2D-like materials were used to determine their ecotoxicological properties, such as the medium lethal concentration, a crucial parameter for understanding ecotoxicity. Acute ecotoxicity experiments (24 h) were conducted in triplicate to obtain robust statistics, with corresponding mean lethal concentration (LC50) of 11.4 mg L−1 and 9.8 mg L−1 for GO and GOP, respectively. The morphological parameters of GO and GOP were compared with a negative control. However, only the case of GO was analyzed, since the Daphnia magna (D. magna) set exposed to GOP died before completing the time required for morphological analysis. The results indicate that the GOP sample is more toxic than the GO, both during and after exposure. Furthermore, the morphological parameters with the greatest statistically significant changes (p<0.05) were associated with the heart and body, while the eye and tail showed less significant changes.

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“…In fact, the socalled Marcano-Tour method [22] involves a modification of the original graphite oxidation method proposed by Hummers and Offeman [23], replacing H 2 SO 4 with a 9:1 (v/v ratio) H 2 SO 4 /H 3 PO 4 mixture. Previous reports have shown that GO samples prepared by the Marcano-Tour method exhibit a high degree of oxidation, resulting in general in O/C atomic ratios larger than those reached by using the Hummers method [22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Phosphorus/Sulfur-Enriched Reduced Graphene Oxide Papers Obtained from Recycled Graphite: Solid-State NMR Characterization and Electrochemical Performance for Energy Storage

Vieira

Costa

Gonçalves

et al. 2023

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The reduction of graphene oxide (GO) by means of thermal and/or chemical treatments leads to the production of reduced graphene oxide (rGO)—a material with improved electrical conductivity and considered a viable and low-cost alternative to pure graphene in several applications, including the production of supercapacitor electrodes. In the present work, GO was prepared by the oxidation of graphite recycled from spent Li-ion batteries using mixtures of sulfuric and phosphoric acids (with different H2SO4/H3PO4 ratios), leading to the production of materials with significant S and P contents. These materials were then thermally reduced, resulting in rGO papers that were investigated by solid-state 13C and 31P nuclear magnetic resonance, along with other methods. The electrochemical properties of the produced rGO papers were evaluated, including the recording of cyclic voltammetry and galvanostatic charge–discharge curves, besides electrochemical impedance spectroscopy analyses. The samples obtained by thermal reduction at 150 °C exhibited good rate capability at high current density and high capacitance retention after a large number of charge–discharge cycles. The results evidenced a strong relationship between the electrochemical properties of the produced materials and their chemical and structural features, especially for the samples containing both S and P elements. The methods described in this work represent, then, a facile and low-cost alternative for the production of rGO papers using graphite recycled from spent batteries, with promising applications as supercapacitor electrodes.

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Combined computational and experimental study about the incorporation of phosphorus into the structure of graphene oxide

Abstract: Phosphorus-containing graphene-based hybrids are materials with outstanding properties for applications in the field of electrochemical devices. In this work, an easy route to produce phosphorus-graphene oxide hybrid materials is described,...

Cited by 5 publications

References 97 publications

Theoretical and Experimental Studies of Molecular Interactions between Engineered Graphene and Phosphate Ions for Graphene-Based Phosphate Sensing

Theoretical and Experimental Studies of Molecular Interactions between Engineered Graphene and Phosphate Ions for Graphene-Based Phosphate Sensing

Ecotoxicological Properties of Pure and Phosphorus-Containing Graphene Oxide Bidimensional Sheets in Daphnia magna

Phosphorus/Sulfur-Enriched Reduced Graphene Oxide Papers Obtained from Recycled Graphite: Solid-State NMR Characterization and Electrochemical Performance for Energy Storage

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