On the adsorption affinity of graphene and white graphene sheets by dioxin‐like pollutants

Valencia-Alvarado, R.; Ramos‐Berdullas, Nicolás; Mandado, Marcos

doi:10.1002/qua.26591

Cited by 5 publications

(5 citation statements)

References 60 publications

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“…In this work, the suitability of h-BNCs for the SERS detection of dioxin-like pollutants has been investigated using quantum chemical simulations. A high affinity of these molecules by graphene and h-BN sheets, a prerequisite for SERS substrates, was previously found both in the gas phase and water solution [86]. Their affinity by a hybrid h-BNC surface, formed by a graphene nanodisk of ninety-six carbon atoms embedded in an h-BN sheet, has also been investigated in this work.…”

Section: Introductionmentioning

confidence: 67%

“…Thus, neither the total interaction energy nor its components display significant The interaction energy and its different components are collected in Table 1 for the complexes shown in Figure 1. For the sake of comparison, the same data previously obtained for complexes formed by TCDD and TCDF adsorbed on a "pure" C96 carbon nanodisk are included in Table 1 [86]. As can be observed from these data, the external borazine rings have little influence on the interaction of the pollutants with the internal carbon nanodisk.…”

Section: Energetic Stability Of the Complexesmentioning

confidence: 91%

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Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

et al. 2023

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The ability of 2D hybrid structures formed by boron, nitrogen and carbon atoms (h-BNCs) to act as potential substrates for the surface-enhanced Raman spectroscopy (SERS) detection of dioxin-like pollutants is theoretically analyzed. The strong confinement and high tunability of the electromagnetic response of the carbon nanostructures embedded within the h-BNC sheets point out that these hybrid structures could be promising for applications in optical spectroscopies, such as SERS. In this work, two model dioxin-like pollutants, TCDD and TCDF, and a model h-BNC surface composed of a carbon nanodisk of ninety-six atoms surrounded by a string of borazine rings, BNC96, are used to simulate the adsorption complexes and the static and pre-resonance Raman spectra of the adsorbed molecules. A high affinity of BNC96 for these pollutants is reflected by the large interaction energies obtained for the most stable stacking complexes, with dispersion being the most important contribution to their stability. The strong vibrational coupling of some active modes of TCDF and, specially, of TCDD causes the static Raman spectra to show a ”pure” chemical enhancement of one order of magnitude. On the other hand, due to the strong electromagnetic response of BNC96, confined within the carbon nanodisk, the pre-resonance Raman spectra obtained for TCDD and TCDF display large enhancement factors of 108 and 107, respectively. Promisingly, laser excitation wavelengths commonly used in SERS experiments also induce significant Raman enhancements of around 104 for the TCDD and TCDF signals. Both the strong confinement of the electromagnetic response within the carbon domains and the high modulation of the resonance wavelengths in the visible and/or UV region in h-BNCs should lead to a higher sensitivity than that of graphene and white graphene parent structures, thus overcoming one of the main disadvantages of using 2D substrates for SERS applications.

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Section: Introductionmentioning

confidence: 67%

Section: Energetic Stability Of the Complexesmentioning

confidence: 91%

Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

et al. 2023

Self Cite

View full text Add to dashboard Cite

show abstract

“…In this work, the suitability of h-BNCs for SERS detection of dioxin-like pollutants has been investigated using quantum chemical simulations. A high affinity of these molecules by graphene and h-BN sheets, a required condition for SERS substrates, was previously found both in gas phase and water solution [86]. Their affinity by a hybrid h-BNC surface formed by a graphene nanodisk of ninety-six carbon atoms embedded within a h-BN sheet has been also investigated in this work.…”

Section: Introductionmentioning

confidence: 68%

“…The interaction energy and its different components are shown in Table 1 for the complexes shown in Figure 1. For the sake of comparison, the same data obtained previously for complexes formed by TCDD and TCDF adsorbed on a "pure" C96 carbon nanodisk are included in Table 1 [86]. As it can be observed from these data, the external borazine rings have a little influence on the interaction of the pollutants with the internal carbon nanodisk.…”

Section: Energetic Stability Of the Complexesmentioning

confidence: 88%

Simulating Detection of Dioxin-like Pollutants with 2D Surface Enhanced Raman Spectroscopy using h-BNC Substrates

Valencia-Alvarado¹,

Otero²,

Mandado³

et al. 2023

Preprint

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The ability of 2D hybrid structures formed by boron, nitrogen and carbon atoms (h-BNCs) as potential substrates for surface enhanced Raman spectroscopy (SERS) detection of dioxin-like pollutants is theoretically analyzed. The strong confinement and high tunability of the electromagnetic response of the carbon nanostructures embedded within the h-BNC sheets point out that these hybrid structures could be promising for applications in optical spectroscopies, such as SERS. In this work, two model dioxin-like pollutants, TCDD and TCDF, and a model h-BNC surface composed by a carbon nanodisk of ninety-six atoms surrounded by a string of borazine rings, BNC96, are employed for the simulation of the adsorption complexes and the static and pre-resonance Raman spectra of the adsorbed molecules. A large affinity of BNC96 by these pollutants is reflected on the large interaction energies obtained for the most stable stacking complexes, with dispersion being the most important contribution to their stability. The large vibrational coupling of some active modes of TCDF and, specially, of TCDD makes the Raman static spectra display a ‘pure’ chemical enhancement of one order of magnitude. On the other hand, due to the strong electromagnetic response of BNC96, confined within the carbon nanodisk, pre-resonance Raman spectra obtained for TCDD and TCDF display large enhancement factors of 108 and 107, respectively. Promisingly, laser excitation wavelengths frequently used in SERS experiments also provoke significant Raman enhancements, around 104, for the TCDD and TCDF signals. Both the strong confinement of the electromagnetic response within the carbon domains and the high modulation of the resonance wavelengths within the visible and/or UV ranges in h-BNCs should lead to a higher sensitivity than graphene and white graphene parent structures, solving one of the main disadvantages of using 2D substrates for SERS applications.

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“…37 Adsorption includes physical adsorption by electrostatic interactions, van der Waals forces, and surface tension, 38 and chemical adsorption relying on the affinity for the pollutant and the formation of new chemical bonds or complexes. 39 However, the adsorption capacity is limited, and once the adsorbent is saturated, it needs replacement or regeneration, which may pose environmental challenges. 40,41 Microwave degradation offers rapid heating, selective activation, and enhanced energy efficiency.…”

Section: Introductionmentioning

confidence: 99%

Efficient removal of dibutyl phthalate from aqueous solutions: recent advances in adsorption and oxidation approaches

Wang,

Wu,

Zhang

et al. 2024

React. Chem. Eng.

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On the adsorption affinity of graphene and white graphene sheets by dioxin‐like pollutants

Cited by 5 publications

References 60 publications

Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

Simulating the Detection of Dioxin-like Pollutants with 2D Surface-Enhanced Raman Spectroscopy Using h-BNC Substrates

Simulating Detection of Dioxin-like Pollutants with 2D Surface Enhanced Raman Spectroscopy using h-BNC Substrates

Efficient removal of dibutyl phthalate from aqueous solutions: recent advances in adsorption and oxidation approaches

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