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.

中文翻译：

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密度泛函理论研究石墨烯表面多溴联苯醚的溴化对增强吸附性能的影响

在处理多溴二苯醚（PBDEs）的各种技术中，使用碳材料的吸附和去除方法被广泛应用于高效去除和分解有机污染物。在许多碳同素异形体中，理论上开发的石墨烯因其强大的碳化学键，大的共轭体系，良好的化学稳定性和优异的导电性而具有许多有前途的适用性。为了评估石墨烯作为吸附剂的PBDE去除能力，我们使用密度泛函理论计算研究了十种PBDE物质在石墨烯上的吸附性能。此外，我们分析了多溴二苯醚的疏水性与吸附特性之间的相关性，发现吸附能随疏水性和溴代数的增加而增加，表示只有七个样本具有线性关系。但是，在BDE154，BDE183和BDE209中，由于当PBDE结构的溴基位于6,6'时，两个苯环互相排斥以限制吸附，因此线性关系不明确。从水溶剂化模型中，石墨烯还表明了多溴二苯醚的高吸附能力。值得注意的是，石墨烯被认为是用于PBDE吸附的合适材料，并且吸附反应可能会根据PBDEs的结构特征和疏水性而变化。石墨烯还表明了多溴二苯醚的高吸附能力。值得注意的是，石墨烯被认为是用于PBDE吸附的合适材料，并且吸附反应可能会根据PBDEs的结构特征和疏水性而变化。石墨烯还表明了多溴二苯醚的高吸附能力。值得注意的是，石墨烯被认为是用于PBDE吸附的合适材料，并且吸附反应可能会根据PBDEs的结构特征和疏水性而变化。