基于密度泛函理论的氢氧化镁(101)表面改性机理研究  

Surface modification mechanism of magnesium hydroxide(101)based on density functional theory

作　　者：李立清[1] 周润 龙慧婷 孔会民 邹来禧 罗仙平[1] 邵羽南 杨国飞 LI Liqing;ZHOU Run;LONG Huiting;KONG Huimin;ZOU Laixi;LUO Xianping;SHAO Yunan;YANG Guofei(Faculty of Materials Metallurgy and Chemistry,Jiangxi University of Science and Technology,Ganzhou 341000,Jiangxi,China;Western Mining Group Co.,Ltd.,Qinghai Provincial Key Laboratory of Plateau Comprehensive Utilization and Mineral Processing Engineering,Xining 810000,China;Jiangxi Tongyi Polymer Material Technology Co.,Ltd.,Ganzhou 341000,Jiangxi,China;Jiangxi Hongte Insulation Material Co.,Ltd.,Fuzhou 344000,Jiangxi,China)

机构地区：[1]江西理工大学材料冶金化学学部,江西赣州341000 [2]西部矿业集团有限公司青海省高原矿物加工工程与综合利用重点实验室,西宁810000 [3]江西同益高分子材料科技有限公司,江西赣州341000 [4]江西宏特绝缘材料有限公司,江西抚州344000

出　　处：《有色金属科学与工程》2023年第4期447-453,共7页Nonferrous Metals Science and Engineering

基　　金：江西省大学生创新创业训练计划项目(S202110407007);中国博士后科学基金资助项目(2021M693893);江西省重点研发计划项目(20203BBE53026);江西省赣州市科技计划项目(赣市科发[2021]45号)。

摘　　要：近年来,氢氧化镁已广泛应用于制备阻燃材料,但其产品存在表面极性高、易团聚、不易与高分子材料相容等不足。本研究基于密度泛函理论(DFT)的理论计算,对常用改性剂(油酸、硅烷偶联剂G-570(γ-甲基丙烯酰氧基丙基三甲氧基硅烷)以及甲基丙烯酸甲酯(MMA))在氢氧化镁(101)表面的吸附情况进行了模拟,研究了改性剂对氢氧化镁表面的改性机理。吸附能、态密度、差分电荷密度和Mulliken布居电荷等参数的分析结果表明,3种改性剂分子中油酸的吸附能最低,可在氢氧化镁(101)表面稳定吸附,并且吸附的油酸与氢氧化镁(101)表面之间有明显电荷转移,形成Mg-O相互作用,而这种相互作用正是氢氧化镁表面改性的关键。本研究为提高氢氧化镁阻燃材料的性能提供了有价值的理论指导。In recent years,magnesium hydroxide has been one of the most widely used flame retardant materials,but its products still have shortcomings,such as high surface polarity,ease of reunion and difficulty in compatibility with polymer materials.In this paper,the adsorption of oleic acid,silane coupling agent G-570(γ-methacryloxy propyl trimethoxysilane)and methyl methacrylate(MMA)on the surface of magnesium hydroxide(101)was simulated by density functional theory(DFT),and the modification mechanism on the surface of magnesium hydroxide was studied.The results were analyzed by adsorption energy,the density of states,differential charge density and Mullikan population charge.The results show that oleic acid has the lowest adsorption energy among the three modifier molecules and can be stably adsorbed on the magnesium hydroxide(101)surface.After adsorption,there is obvious charge transfer between oleic acid and the magnesium hydroxide(101)surface,forming Mg-O interactions,which is the key to the surface modification of magnesium hydroxide.The research results of this paper provide useful theoretical guidance for improving the properties of magnesium hydroxide flame retardant materials.

关 键 词：密度泛函理论 吸附 氢氧化镁 改性机理 油酸 Γ-甲基丙烯酰氧基丙基三甲氧基硅烷 甲基丙烯酸甲酯 

分 类 号：TF09[冶金工程—冶金物理化学]