Meshhal Moyassar, Ahmed Ashour A, Shibl Mohamed F, Aziz Saadullah, Kühn Oliver, Soliman Kamal A
Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany.
Department of Chemistry, Faculty of Science, Cairo University, Giza, Egypt.
Phys Chem Chem Phys. 2024 Aug 28;26(34):22539-22548. doi: 10.1039/d4cp02589j.
Among the serious environmental problems that attracted much attention from the broader public is the high toxicity of dioxins. Considerable efforts have been made to develop techniques and materials that could help in their efficient removal from the environment. Due to its high specific surface area, numerous active sites, and outstanding structural and electronic properties, antimonene is considered for a variety of potential applications in different fields such as energy storage, electrocatalysis, and biomedicine. The present study adds to this portfolio by suggesting antimonene as a promising candidate for dioxin capture. Using density functional theory calculations, we studied the adsorption of 2,3,7,8-tetrachlorodibenzo--dioxin (TCDD) on pristine as well as Ca-, Ti-, and Ni-doped antimonene. Three spatial configurations of the adsorption of TCDD on antimonene were analyzed. The results obtained from the calculation of adsorption energies, charge transfer, and densities of states provide evidence that antimonene outperforms other nanomaterials that have been previously suggested for dioxin capture applications. Therefore, we propose these substrates (, pristine and doped antimonene) as potential capture agents for removing such toxic organic pollutants.
二噁英的高毒性是引起广大公众高度关注的严重环境问题之一。人们已经付出了相当大的努力来开发有助于从环境中有效去除二噁英的技术和材料。由于锑烯具有高比表面积、众多活性位点以及出色的结构和电子特性，它被认为在储能、电催化和生物医学等不同领域有多种潜在应用。本研究通过提出锑烯作为二噁英捕获的有前途候选物，为这一系列应用增添了新内容。利用密度泛函理论计算，我们研究了2,3,7,8-四氯二苯并 - 对 - 二噁英（TCDD）在原始以及钙、钛和镍掺杂的锑烯上的吸附情况。分析了TCDD在锑烯上吸附的三种空间构型。从吸附能、电荷转移和态密度计算中获得的结果表明，锑烯优于先前被建议用于二噁英捕获应用的其他纳米材料。因此，我们提议将这些底物（原始和掺杂的锑烯）作为去除此类有毒有机污染物的潜在捕获剂。
