Ab initio study of adsorption properties of hazardous organic molecules on graphene: Phenol, phenyl azide, and phenylnitrene

Lee, Junsu; Min, Kyung‐Ah; Hong, Suklyun; Kim, Gunn

doi:10.1016/j.cplett.2014.10.064

Cited by 30 publications

(14 citation statements)

References 40 publications

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“…Most of the research only explored the phenomenon description, rather than the exact sorption mechanism. On the basis of several theoretical calculation studies, it was believed that the π-π interactions between aromatic adsorbates and graphene played the most important role, which depended on the electron density of the aromatic system and the adsorbate structure [24][25][26]. However, these theoretical studies were only limited to a small portion of the benzene-ring units of graphene.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Characteristics of Phenolic Compounds on Graphene Oxide and Reduced Graphene Oxide: A Batch Experiment Combined Theory Calculation

Wang

Min

et al. 2018

Applied Sciences

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A series of phenolic compounds containing 2-phenylphenol (PPE), bisphenol A (BPA), 4-isopropylphenol (IPE), 4-methylphenol (ME) and phenol (PE) were selected to investigate their major influence factors for their adsorption on graphene oxide (GO) and reduced graphene oxide (RGO) by studying their adsorption isotherms and kinetics. It was found that the adsorption of all tested phenols fitted well with the Freundlich model. In comparison, the adsorption ability of RGO with a stronger π-π interaction was superior to GO, which was confirmed by using naphthalene probe measurements. The thermodynamic characteristics, by studying the effect of the adsorption temperatures (298, 313 and 333 K), demonstrated that the adsorption process was spontaneous, exothermic and entropy-decreasing. The chemical structures of the phenols also affected their adsorption on GO and RGO. It was found that the adsorption capacities of phenols were, in order, PE (0.271 mmol g−1 on GO and 0.483 mmol g−1 on RGO) < ME (0.356 and 0.841 mmol g−1) < IPE (0.454 and 1.117 mmol g−1) < BPA (0.4 and 1.56 mmol g−1) < PPE (0.7 and 2.054 mmol g−1), which depended on the π-electron density of the benzene ring by means of a density functional theory (DFT) calculation. Undoubtedly, the reduction of GO and an increase in π-electron density on the chemical structures of phenols facilitated the adsorption.

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Section: Introductionmentioning

confidence: 99%

Adsorption Characteristics of Phenolic Compounds on Graphene Oxide and Reduced Graphene Oxide: A Batch Experiment Combined Theory Calculation

Wang

Min

et al. 2018

Applied Sciences

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“…Among several binding configurations, we determined the energetically most favorable configurations using first-principles calculations. For the molecules placed on graphene, the common trend is that AB stacking is a few meV more stable than AA stacking [40][41]. Thus, we present the adsorption configurations with AB stacking between the phenyl ring and the CNT in Figure 3.…”

Section: Resultsmentioning

confidence: 99%

Adsorption properties of dopamine derivatives using carbon nanotubes: A first-principles study

Kim

2020

Applied Surface Science

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Detecting dopamine is of great biological importance because the molecule plays many roles in the human body. For instance, lack of dopamine release is the cause of Parkinson's disease. Although many researchers have carried out experiments on dopamine detection using carbon nanotubes (CNTs), there are only a few theoretical studies on this topic. We study the adsorption properties of dopamine and its derivatives, L-DOPA and dopamine o-quinone, adsorbed on a semiconducting (10, 0) CNT, using density functional theory calculations. Our computational simulations reveal that localized states originating from dopamine o-quinone appear in the bandgap of the (10, 0) CNT, but those originating from dopamine and L-DOPA do not appear in the gap. Therefore, dopamine oquinone is expected to be detectable using an external electric field but dopamine and L-DOPA should be difficult to detect.

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“…A recent density functional theory study had shown that the second stacking configuration is more favorable for phenol molecules on graphene. 17 Oblique interaction and (or) edges interactions are not totally dismissed as an explanation of p-nitrophenol adsorption on graphene. However, the relatively high adsorption capacity and the Freunlich favorability factors indicate that the adsorption is real.…”

Section: Discussionmentioning

confidence: 98%

Thermodynamic and kinetic properties of the adsorption of 4-nitrophenol on graphene from aqueous solution

Ismail

2015

Can. J. Chem.

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Graphene is a newly discovered material and is considered to be the new wonder material for many applications. The recent possibility of obtaining pure and fully characterized graphene opens the door to the study of the adsorption of toxic materials on graphene. The adsorption behavior of p-nitrophenol on graphene was studied in aqueous medium. The effect of each of pH, temperature, and dosage was emphasized. The highest calculated adsorption capacity of 4-nitrophenol was found to be 15.5 mg/g, assuming Langmuir fitting starting from 11.1 mg/g initial concentration at 298 K and pH = 6. Fitting the data using the Freundlich isotherm model predicted a favorable adsorption process (n > 1). The rise and saturation areas of the isotherms were fitted as pseudo first-order and pseudo second-order processes, respectively, with relatively good fit (k 1 = 0.0023/s, k 2 = 0.68 g mg −1 s −1 ). The thermodynamic properties indicated a spontaneous and exothermic process.Résumé : Le graphène est un matériau récemment découvert et perçu comme la nouvelle merveille pour une multitude d'applications dans le domaine des matériaux. La récente possibilité d'obtenir du graphène pur et entièrement caractérisé ouvre la voie à l'étude de l'adsorption de substances toxiques sur du graphène. Nous avons étudié les caractéristiques d'adsorption du p-nitrophénol sur le graphène en milieu aqueux. Nous avons mis l'accent sur les effets de chacun des paramètres suivants : le pH, la température et la concentration. Nous avons calculé que la capacité d'adsorption maximale du 4-nitrophénol était de 15,5 mg/g, en considérant un ajustement de Langmuir à partir d'une concentration initiale de 11,1 mg/g à 298 K et à pH = 6. L'ajustement des données à l'aide du modèle isotherme de Freundlich a permis de prédire un processus d'adsorption favorable (n > 1). Les surfaces d'élévation et de saturation des isothermes ont été ajustées selon des cinétiques de pseudo premier ordre et de second ordre, respectivement, avec une correspondance relativement étroite (k 1 = 0,0023/s, k 2 = 0,68 g mg -1 s -1 ). Les propriétés thermodynamiques indiquaient un processus spontané et exothermique. [Traduit par la Rédaction]

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Ab initio study of adsorption properties of hazardous organic molecules on graphene: Phenol, phenyl azide, and phenylnitrene

Cited by 30 publications

References 40 publications

Adsorption Characteristics of Phenolic Compounds on Graphene Oxide and Reduced Graphene Oxide: A Batch Experiment Combined Theory Calculation

Adsorption Characteristics of Phenolic Compounds on Graphene Oxide and Reduced Graphene Oxide: A Batch Experiment Combined Theory Calculation

Adsorption properties of dopamine derivatives using carbon nanotubes: A first-principles study

Thermodynamic and kinetic properties of the adsorption of 4-nitrophenol on graphene from aqueous solution

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