Abstract
The mechanism of ethylenediamine (EDA) grafting on graphene oxides (GO) for \(\hbox {CO}_{2}\) capture is investigated in detail by Quantum chemical calculation. Theoretical results show that, for epoxy on GO, EDA can be grafted via attacking activated C atoms which are adjacent to epoxy, while for carboxyl, EDA can be grafted via attacking C atom of carboxyl directly, and the grafting reaction can be catalyzed by \(\hbox {H}_{2}\hbox {O}\) and EDA. The activation energy of EDA grafting on carboxyl (23.2 kcal/mol) is lower than that on epoxy (28.6 kcal/mol), which indicates that carboxyl can be grafted more easily. Moreover, the activation energy of EDA de-grafting on carboxyl (50.7 kcal/mol) is much higher than that on epoxy (19.8 kcal/mol), which indicates that the thermal stability of EDA-carboxyl-grafted GO is much better. This illuminates that carboxyl can be grafted more effectively. The EDA grafting ability of oxygen functional groups on GO is that: carboxyl > epoxy > hydroxyl. The stronger the oxidizing ability of functional groups, the stronger the ability of amine grafting to functional groups.
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Wen, Z., Chen, W., Li, Y. et al. A Theoretical Mechanism Study on the Ethylenediamine Grafting on Graphene Oxides for \(\hbox {CO}_{2}\) Capture. Arab J Sci Eng 43, 5949–5955 (2018). https://doi.org/10.1007/s13369-018-3087-4
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DOI: https://doi.org/10.1007/s13369-018-3087-4