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A Trajectory-Based Method to Explore Reaction Mechanisms
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Molecules 2019, 24(2), 284; https://doi.org/10.3390/molecules24020284

First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine

1
State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou University of Technology, Lanzhou 730050, China
2
School of Science, Lanzhou University of Technology, Lanzhou 730050, China
3
Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China
*
Author to whom correspondence should be addressed.
Academic Editor: Maxim L. Kuznetsov
Received: 29 November 2018 / Revised: 6 January 2019 / Accepted: 9 January 2019 / Published: 14 January 2019
(This article belongs to the Special Issue Theoretical Investigations of Reaction Mechanisms)
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Abstract

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. View Full-Text
Keywords: density functional theory; ethylenediamine; fluorinated graphene; reaction energy barrier density functional theory; ethylenediamine; fluorinated graphene; reaction energy barrier
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Tian, J.; Chen, Y.; Wang, J.; Liu, T.; Zhang, M.; Zhang, C. First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine. Molecules 2019, 24, 284.

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