Structural evolution during the reduction of chemically derived graphene oxide
Structural evolution during the reduction of chemically derived graphene oxide
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DOI：
10.1038/nchem.686
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发表时间：
2010-07-01
期刊：
影响因子：
21.8
通讯作者：
Shenoy, Vivek B.
中科院分区：
文献类型：
--
作者：
Bagri, Akbar;Mattevi, Cecilia;Shenoy, Vivek B.
石墨烯优异的电学、光学和机械性能促使人们寻找其大规模生产的方法，但现有的方法（如机械剥离或化学气相沉积）对于制造可加工的石墨烯片并不理想。另一种方法是氧化石墨烯的还原，氧化石墨烯是一种与石墨烯具有相同原子薄结构框架但带有含氧官能团的材料。在这里，我们使用分子动力学模拟研究逐步减少氧化石墨烯的原子结构。阐明了氧化石墨烯退火过程中含氧官能团的化学变化，模拟结果显示形成了高度稳定的羰基和醚基，阻碍了氧化石墨烯完全还原为石墨烯。红外和X射线光电子能谱测量的计算支持。最后，提出了更有效的还原处理，以提高氧化石墨烯的还原。
The excellent electrical, optical and mechanical properties of graphene have driven the search to find methods for its large-scale production, but established procedures (such as mechanical exfoliation or chemical vapour deposition) are not ideal for the manufacture of processable graphene sheets. An alternative method is the reduction of graphene oxide, a material that shares the same atomically thin structural framework as graphene, but bears oxygen-containing functional groups. Here we use molecular dynamics simulations to study the atomistic structure of progressively reduced graphene oxide. The chemical changes of oxygen-containing functional groups on the annealing of graphene oxide are elucidated and the simulations reveal the formation of highly stable carbonyl and ether groups that hinder its complete reduction to graphene. The calculations are supported by infrared and X-ray photoelectron spectroscopy measurements. Finally, more effective reduction treatments to improve the reduction of graphene oxide are proposed.