基于实验结合密度泛函理论的PVDF/GO复合膜的过滤性能  

Filtration Performance of PVDF/GO Composite Membrane based on Experiment Combined with Density Functional Theory

作　　者：林秀玲[1,2] 孟歌 施佳利 章洁琦 盛绍顶 Lin Xiuling;Meng Ge;Shi Jiali;Zhang Jieqi;Sheng Shaoding(School of Materials Science and Technology,Anhui University of Science and Technology,Huainan 232001,China;Engineering Laboratory of High Performance Waterborne Polymer Materials of Anhui Province,Hefei 230601,China)

机构地区：[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

出　　处：《工程塑料应用》2023年第10期125-131,共7页Engineering Plastics Application

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)。

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(C_(8)H_(6)O_(5))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C_(8)H_(6)O_(5)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C_(8)H_(6)O_(5)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C_(8)H_(6)O_(5)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。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(C_(8)H_(6)O_(5))(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 C_(8)H_(6)O_(5).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 fromαPhase transition toβPhase,andβPVDF is more suitable as a filtering material.The adsorption energy and charge transfer amount of the most stable configuration for GO and C_(8)H_(6)O_(5) 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 C_(8)H_(6)O_(5) 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 

分 类 号：X701.2[环境科学与工程—环境工程]