Abstract
Among various techniques for treating polybrominated diphenyl ethers (PBDEs), adsorption and removal methods using carbon materials are widely applied to remove and decompose organic pollutants with high efficiency. Of many carbon allotropes, theoretically developed graphyne has numerous promising applicabilities for its strong carbon chemical bond, large conjugate system, good chemical stability, and excellent electrical conductivity. To evaluate the PBDE removal capability of graphyne as an adsorbent, we investigated the adsorption properties of ten PBDE species on graphyne using the density functional theory calculation. Furthermore, we analyzed the correlation between the hydrophobicity and adsorption characteristics of PBDEs and found that the adsorption energy increased with the hydrophobicity and the bromination number, indicating a linear relationship for only seven samples. In BDE154, BDE183, and BDE209, however, this linearity was not clearly found because when the bromine groups of the PBDE structures were located at 6,6′, two phenyl rings repelled each other to limit adsorption. From a water solvation model, graphyne also indicated a high adsorption capacity of PBDEs. It is worth noting that graphyne is considered to be a suitable material for PBDE adsorption, and the adsorption reaction may vary depending on the structural characteristics and hydrophobicity of the PBDEs.
Highlights
Polybrominated diphenyl ethers (PBDEs) are widely used as a flame retardant in various products, such as electronic devices, sofa covers, woolen fabrics, and plastic products for construction materials, which is a representative persistent organic pollutant.1–5 polybrominated diphenyl ethers (PBDEs) typically consist of two phenyl rings, and 209 PBDE homologues exist depending on the location and the number of bromines.6 PBDEs possess properties that are structurally similar to those of polychlorinated biphenyl and polybrominated biphenyl, which are hydrophobic with substantial toxicity, and do not decompose entirely in the natural environment
We analyzed the correlation between the hydrophobicity and adsorption characteristics of PBDEs and found that the adsorption energy increased with the hydrophobicity and the bromination number, indicating a linear relationship for only seven samples
It is worth noting that graphyne is considered to be a suitable material for PBDE adsorption, and the adsorption reaction may vary depending on the structural characteristics and hydrophobicity of the PBDEs
Summary
Polybrominated diphenyl ethers (PBDEs) are widely used as a flame retardant in various products, such as electronic devices, sofa covers, woolen fabrics, and plastic products for construction materials, which is a representative persistent organic pollutant. PBDEs typically consist of two phenyl rings, and 209 PBDE homologues exist depending on the location and the number of bromines. PBDEs possess properties that are structurally similar to those of polychlorinated biphenyl and polybrominated biphenyl, which are hydrophobic with substantial toxicity, and do not decompose entirely in the natural environment. PBDEs possess properties that are structurally similar to those of polychlorinated biphenyl and polybrominated biphenyl, which are hydrophobic with substantial toxicity, and do not decompose entirely in the natural environment. Carbon-based adsorbents are the most generally used for removing different types of organic pollutants owing to their effectiveness and high adsorption capacity. For the removal of PBDEs, we investigated the adsorption mechanisms of PBDEs on graphyne as an adsorbent using the density functional theory (DFT) calculation, which assumes the electron density as a set of three-dimensional electron density functions.. We investigated the correlation between the hydrophobicity and adsorption energy of PBDEs depending on the number of bromine groups and analyzed the dihedral angle before and after the adsorption reaction to figure out the adsorption characteristics by structural properties For the removal of PBDEs, we investigated the adsorption mechanisms of PBDEs on graphyne as an adsorbent using the density functional theory (DFT) calculation, which assumes the electron density as a set of three-dimensional electron density functions. For further understanding, we investigated the correlation between the hydrophobicity and adsorption energy of PBDEs depending on the number of bromine groups and analyzed the dihedral angle before and after the adsorption reaction to figure out the adsorption characteristics by structural properties
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