Configuration Dependency of Attached Epoxy Groups on Graphene Oxide Reduction: A Molecular Dynamics Simulation

Configuration Dependency of Attached Epoxy Groups on Graphene Oxide Reduction: A Molecular Dynamics Simulation

The atomic behavior of epoxy groups on a graphene oxide sheet was observed during high thermal heat annealing using a reactive force-field based on molecular dynamics simulations. We found the oxygen-containing functional groups interplay with each other and desorbed from the graphene oxide sheet by...

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Veröffentlicht in:Japanese Journal of Applied Physics 2012-06, Vol.51 (6), p.06FD14-06FD14-4
Hauptverfasser: Yun, Kyung-Han, Hwang, Yubin, Lee, Minho, Choi, Heechae, Yoo, Dong Su, Lee, Eung-Kwan, Cho, Sung Beom, Chung, Yong-Chae
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container_issue 6
container_start_page 06FD14
container_title Japanese Journal of Applied Physics
container_volume 51
creator Yun, Kyung-Han
Hwang, Yubin
Lee, Minho
Choi, Heechae
Yoo, Dong Su
Lee, Eung-Kwan
Cho, Sung Beom
Chung, Yong-Chae
description The atomic behavior of epoxy groups on a graphene oxide sheet was observed during high thermal heat annealing using a reactive force-field based on molecular dynamics simulations. We found the oxygen-containing functional groups interplay with each other and desorbed from the graphene oxide sheet by a form of O 2 gas if they were initially in close distance. Through comparing reduction results of graphene oxide with different densities of the nearest neighboring epoxy pairs, we confirmed that the amount of released O 2 gas has a clear tendency to increase with a higher density of epoxy pairs in close distance on a graphene oxide sheet.
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title Configuration Dependency of Attached Epoxy Groups on Graphene Oxide Reduction: A Molecular Dynamics Simulation
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