Theoretical characterization of reduction dynamics for graphene oxide by alkaline-earth metals

First-principles calculation identifies elementary processes in the thermal reduction of graphene oxide (GO) and reveals the effects of alkaline-earth metals (AEMs) in recovering the graphene. These metals are highly effective in removing residual oxygen groups resistive to thermal reduction, as wel...

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Bibliographic Details
Published in:Carbon (New York) 2013-02, Vol.52, p.122-127
Main Authors: Xie, Sheng-Yi, Li, Xian-Bin, Sun, Y.Y., Zhang, Yong-Lai, Han, Dong, Tian, W.Q., Wang, Wen-Quan, Zheng, Yi-Song, Zhang, S.B., Sun, Hong-Bo
Format: Article
Language:English
Subjects:
Carbon
Chemical potential
Computer simulation
Cross-disciplinary physics: materials science
rheology
Electron transfer
Exact sciences and technology
Fullerenes and related materials
diamonds, graphite
Graphene
Materials science
Oxides
Physics
Reduction
Specific materials
Thermal reduction
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Summary:First-principles calculation identifies elementary processes in the thermal reduction of graphene oxide (GO) and reveals the effects of alkaline-earth metals (AEMs) in recovering the graphene. These metals are highly effective in removing residual oxygen groups resistive to thermal reduction, as well as healing the defects formed during the reduction, such as the carbonyl groups. In the AEM-assisted reduction, the AEMs serve as an electron reservoir of high chemical potential that forces electron transfer to the GO, whereas pristine carbon regions on the GO serve as a “bridge” to facilitate the electron transfer directly to oxidized carbon. This enables fast kinetics for the breaking of both C–O and CO bonds. Complete reduction is observed in our simulation at T≤600K within 32ps for a 28%-oxygen-coverage GO model.
ISSN:0008-6223
1873-3891
DOI:10.1016/j.carbon.2012.09.012