基于实验结合密度泛函理论的PVDF/GO复合膜的过滤性能
林秀玲12，孟歌1，施佳利1，章洁琦1，盛绍顶1
1.安徽理工大学材料科学与工程学院，安徽淮南 232001； 2.安徽省水基高分子材料高性能化工程实验室，合肥 230601
Filtration Performance of PVDF/GO Composite Membrane based on Experiment Combined with Density Functional Theory
Lin Xiuling12 , Meng Ge1 , Shi Jiali1 , Zhang Jieqi1 , Sheng Shaoding1
1.School of Materials Science and Technology,Anhui University of Science and Technology,Huainan 232001,China; 2.Engineering Laboratory of High Performance Waterborne Polymer Materials of Anhui Province,Hefei 230601,China
摘要：为去除空气中的颗粒污染物，采用相转化法制备聚偏氟乙烯 (PVDF)/氧化石墨烯(GO)复合膜。通过扫描电子显微镜和傅里叶变换红外光谱(FTIR)仪对 PVDF 和 PVDF/GO 复合膜的形貌及化学结构进行表征；采用接触角测试分析膜的亲-疏水性；以檀香烟雾作为颗粒污染物模型，利用激光粉尘粒度分析仪测试膜对檀香烟雾的过滤效率；基于密度泛函理论，通过构建添加羧基的 GO 和檀香烟雾主要成分单萜(C8H6O5)的结构模型，从吸附位点、吸附能 、电荷转移量的变化等探讨 GO 与 C8H6O5 之间的相互作用。结果表明，相转化法制备的 PVDF 膜具有多孔结构，GO 的加入减小了 PVDF 膜的孔隙结构，复合膜的接触角增大。GO 质量分数分别为 0.5%，1%，1.5% 和 2% 的复合膜对颗粒物的过滤效率分别为 60.51%，82.55%，78.55% 和 75.95%。当 GO 质量分数为 1% 时，复合膜的过滤效率最高。FTIR 分析也表明 GO 的加入有利于 PVDF 从 α 相转变为 β 相，β 相 PVDF 更适合作为过滤材料。GO 与 C8H6O5 之间最稳定构型的吸附能和电荷转移量为-0.395 eV 和-0.107e (e=1.6×10-19 C) ，表明 GO 与 C8H6O5 分子间形成了氢键，发生的是物理吸附，有利于提高膜的过滤效率。
Abstract：In order to remove particulate pollutants from the air, the polyvinylidene fluoride (PVDF)/graphite oxide (GO) composite membrane was prepared by phase inversion method. The morphology and chemical structure of PVDF and PVDF/GO composite membrane were characterized by scanning electron microscopy and Fourier transform infrared spectroscopy (FTIR). The contact angle testing was used to analyze the hydrophilicity and hydrophobicity of the membrane. The smoke of sandalwood was used the model of particulate pollutant and the filtration efficiency of the membrane to sandalwood smoke was tested through the laser dust particle size analyzer. Based on density functional theory, the interaction between GO and single terpenes (C8H6O5) (the main component of sandalwood smoke) was explored from the changes in adsorption sites, adsorption energy, and charge transfer amount by constructing the structural model of GO with carboxyl groups and C8H6O5. The results show that PVDF membrane prepared by phase conversion method has a porous structure, and the addition of GO reduces the pore structure of the PVDF membrane, while the contact angle of the composite membrane increases. The filtration efficiency of the composite membranes containing GO with 0.5 wt%, 1 wt%, 1.5 wt%, and 2 wt% for particulate matter is 60.51%, 82.55%, 78.55%, and 75.95%, respectively. When the amount of GO added is 1 wt%, the filtration efficiency of the composite membrane is the highest. The FTIR analysis also indicates that the addition of GO is beneficial for PVDF from α Phase transition to β Phase, and β PVDF is more suitable as a filtering material. The adsorption energy and charge transfer amount of the most stable configuration for GO and C8H6O5 are -0.395 eV and -0.107e (e=1.6×10-19 C), respectively. This indicates that the hydrogen bond is formed between GO and the C8H6O5 molecule, which results in physical adsorption and can be beneficial for improving the filtration efficiency of the membrane.
关键词：氧化石墨烯；聚偏氟乙烯；过滤；密度泛函理论；相转化法
Keywords：graphite oxide; polyvinylidene fluoride; filtration; density functional theory; phase inversion method
基金：安徽省教育厅新时代育人质量工程项目(研究生教育) (2022jyjxggyj273)，安徽理工大学研究生创新基金项目(2023cx2111)，安徽理工环境友好材料与职业健康研究院产学研合作项目(ALW2022YF01)
本文引用格式：
林秀玲，孟歌，施佳利，等.基于实验结合密度泛函理论的PVDF/GO复合膜的过滤性能[J].工程塑料应用，2023，51(10)：125-131.
Lin Xiuling，Meng Ge，Shi Jiali，et al. Filtration performance of PVDF/GO composite membrane based on experiment combined with densityfunctional theory[J]. Engineering Plastics Application，2023，51(10)：125-131.
原文：
相似文章：
