期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 19, 期 24, 页码 16062-16070出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp01277b
关键词
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资金
- National Natural Science Foundation of China [51173170, 21101141]
- Key Scientific Research Projects of Higher Education of Henan Province Education Department [16A430008]
- Innovation Talents Award of Henan Province [114200510019]
- Key program of science and technology from Zhengzhou Bureau of science and technology [121PZDGG213]
In this work we carried out molecular dynamics (MD) simulations to explore the mechanism of solventexfoliation and stabilization of graphene in the presence of (compressed) carbon dioxide (cpCO(2)), p-xylene and pyrene-polyethylene glycol (Py-PEG) polymers. We studied the role of each component in graphene exfoliation and stabilization by setting different experimental variables. The simulation results show that the cpCO(2) molecules played a wedge'' role in the exfoliation process, firstly wedging into the interlayer, and then helping solvent molecules to insert into the interlayer. The solvent molecules between the graphene sheets are the main reasons that graphene exfoliation is achieved. And the Py-PEG polymer chains mainly act as stabilizers to prevent the exfoliated graphene sheets from restacking. This work provides detailed theoretical clues to better understand the mechanism of exfoliation and stabilization of graphene.
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