毕业论文（设计）氟修饰多孔石墨烯气体分离膜的研究.docVIP

氟修饰多孔石墨烯气体分离膜的研究 摘 要 本文利用分子动力学方法研究了氟修饰对多孔石墨烯分离CO2/N2的影响。通过第一性原理计算了分子与薄膜的相互作用，解释了其分离机理。研究发现，用氟修饰多孔石墨烯孔洞的边缘能够增强其对CO2的选择性，全氟修饰的pore-22是分离CO2/N2的最佳设计构型。气体通过氟修饰的和通过不加修饰的pore-22多孔石墨烯的扩散势垒具有较大的不同。CO2和N2通过全氟修饰的pore-22的扩散势垒分别为0.28 ev和1.0 ev，而通过不加修饰的pore-22的扩散势垒分别为0.035 ev和0.031 ev。较大的势垒差异使得全氟修饰的pore-22对CO2/N2分离具有较高的选择性，这与动力学得到的结果是一致的。本研究提出了一种经济有效分离CO2/N2的方法，对于设计气体分离膜以及解释其分离机理方面具有重要意义，为设计出具有高选择性的高效气体分离膜提供一种思路。 关键词：石墨烯；氟化学修饰；气体分离；计算机模拟 Fluorine Modified Porous Graphene as Membrane for Gas Separation Abstract Molecular dynamics (MD) and the first–principle simulations were used to investigate the dynamics and mechanism of CO2/N2 separation, respectively. The effect of passivating pore rim of porous graphene by fluorine atoms on the CO2/N2 separation performance was examined. Furthermore, we investigated their interaction energy by the first–principle simulations to give more analytical expressions. It was found that fluorine passivated pore-22 porous graphene membrane exhibits higher CO2 selectivity over N2. We also found that the diffusion barriers for CO2 and N2 passing through the all-F passivated pore-22 graphene are largely different compared to the un-passivated pore-22 graphene. The results show that the porous graphene membrane with all-F passivated pore-22 presents a formidable barrier (1 eV) for N2 but it is easy for transmitting CO2 (0.28 eV), while 0.031 eV and 0.035 eV were obtained for the pore-22 graphene respectively, which is consistent with the higher selectivity of the all-F pore-22 graphene for CO2/N2 separation in the MD results. The study not only proposed an economical means of separating CO2 from N2, but also may be useful for designing and further explaining separation principle, which may provide a really effective way to design out highly efficient and highly selective membranes for gas separation. Key words: Graphene; Fluorine Modification; Gas Separation; Computer Simulation 目录 第1章 引 言 1 第2章 石墨烯气体分离介绍 2 2.1 石墨烯的介绍 2 2.2气体分离膜的研究 3 2.3二氧化碳气体分离的研究现状