第一性原理研究氟化石墨烯与乙二胺的反应。
First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine.
机构信息
State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China.
School of Science, Lanzhou University of Technology, Lanzhou 730050, China.
出版信息
Molecules. 2019 Jan 14;24(2):284. doi: 10.3390/molecules24020284.
The reaction process between gauche- and trans-structure ethylenediamine (EDA) and fluorinated graphene (CF) was studied based on density functional theory (DFT). Firstly, the reaction between the most stable gauche-structure EDA and CF was discussed. Some of the reaction results were verified in experiment, but the overall reaction energy barrier was higher. Then, the reaction between the trans-structured EDA and CF was simulated, which concluded that CF is reduced in the main reaction channel and HF is generated at the same time. In this reaction process, the reaction energy barrier is as low as 0.81 eV, which indicates that the reaction may occur spontaneously under natural conditions The Mulliken charge population analysis and the calculation of bond energy prove that the NH bond is more stable than CH and that the H atoms in the CH₂ of trans-structure EDA more easily react with CF.
基于密度泛函理论（DFT）研究了 gauche-和 trans-结构乙二胺（EDA）与氟化石墨烯（CF）之间的反应过程。首先，讨论了最稳定的 gauche-结构 EDA 与 CF 的反应。部分反应结果在实验中得到了验证，但整体反应能垒较高。然后，模拟了 trans-结构 EDA 与 CF 的反应，得出 CF 在主要反应通道中被还原，同时生成 HF 的结论。在这个反应过程中，反应能垒低至 0.81eV，这表明在自然条件下，反应可能会自发进行。Mulliken 电荷布居分析和键能计算证明，NH 键比 CH 键更稳定，trans-结构 EDA 中 CH₂上的 H 原子更容易与 CF 反应。
Zotero 插件