Ibrahim Mahmoud A A, Mahmoud Amna H M, Moussa Nayra A M, Mekhemer Gamal A H, Sayed Shaban R M, Ahmed Muhammad Naeem, Abd El-Rahman Mohamed K, Dabbish Eslam, Shoeib Tamer
Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4000, South Africa.
Molecules. 2023 Jul 18;28(14):5476. doi: 10.3390/molecules28145476.
The potentiality of the borophene () and pristine graphene (GN) nanosheets to adsorb tetrahalomethanes (CX; X = F, Cl, and Br) were investigated using density functional theory (DFT) methods. To provide a thorough understanding of the adsorption process, tetrel (XC-X∙∙∙/GN)- and halogen (XC-X∙∙∙/GN)-oriented configurations were characterized at various adsorption sites. According to the energetic manifestations, the adsorption process of the CX∙∙∙/GN complexes within the tetrel-oriented configuration led to more desirable negative adsorption energy () values than that within the halogen-oriented analogs. Numerically, values of the CBr∙∙∙Br1@ and T@GN complexes within tetrel-/halogen-oriented configurations were -12.33/-8.91 and -10.03/-6.00 kcal/mol, respectively. Frontier molecular orbital (FMO) results exhibited changes in the , , and values of the pure and GN nanosheets following the adsorption of CX molecules. Bader charge transfer findings outlined the electron-donating property for the CX molecules after adsorbing on the and GN nanosheets within the two modeled configurations, except the adsorbed CBr molecule on the GN sheet within the tetrel-oriented configuration. Following the adsorption process, new bands and peaks were observed in the band structure and density of state (DOS) plots, respectively, with a larger number in the case of the tetrel-oriented configuration than in the halogen-oriented one. According to the solvent effect affirmations, adsorption energies of the CX∙∙∙/GN complexes increased in the presence of a water medium. The results of this study will serve as a focal point for experimentalists to better comprehend the adsorption behavior of and GN nanosheets toward small toxic molecules.
采用密度泛函理论（DFT）方法研究了硼烯（）和原始石墨烯（GN）纳米片吸附四卤甲烷（CX；X = F、Cl和Br）的潜力。为了深入了解吸附过程，对在各种吸附位点上的四价元素（XC-X∙∙∙/GN）和卤素（XC-X∙∙∙/GN）取向构型进行了表征。根据能量表现，四价元素取向构型内CX∙∙∙/GN配合物的吸附过程比卤素取向类似物的吸附过程产生更理想的负吸附能（）值。在数值上，四价元素/卤素取向构型内CBr∙∙∙Br1@和T@GN配合物的 值分别为-12.33/-8.91和-10.03/-6.00 kcal/mol。前线分子轨道（FMO）结果显示，吸附CX分子后，纯 和GN纳米片的 、 和 值发生了变化。Bader电荷转移结果表明，在两种模拟构型中，CX分子吸附在 和GN纳米片上后具有给电子性质，但在四价元素取向构型内吸附在GN片上的CBr分子除外。吸附过程之后，在能带结构和态密度（DOS）图中分别观察到新的能带和峰，四价元素取向构型中的数量比卤素取向构型中的更多。根据溶剂效应确认，在水介质存在下，CX∙∙∙/GN配合物的吸附能增加。本研究结果将成为实验人员更好理解 和GN纳米片对小毒性分子吸附行为的一个重点。
