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Slide Fastener Reduction of Graphene‐Oxide Edges by Calcium: Insight from Ab Initio Molecular Dynamics
Author(s) -
Xie ShengYi,
Li XianBin,
Tian Wei Quan,
Wang Dan,
Chen NianKe,
Han Dong,
Sun HongBo
Publication year - 2014
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201402057
Subject(s) - graphene , oxide , graphite , materials science , graphene oxide paper , chemical physics , graphite oxide , molecular dynamics , graphene nanoribbons , oxygen , fastener , ab initio , chemistry , nanotechnology , computational chemistry , inorganic chemistry , composite material , organic chemistry , metallurgy
Abstract The reduction of graphene oxide can be used as a simple way to produce graphene on a large scale. However, the numerous edges produced by the oxidation of graphite seriously degrade the quality of the graphene and its carrier transport property. In this work, the reduction of oxygen‐passivated graphene edges and the subsequent linking of separated graphene sheets by calcium are investigated by using first‐principles calculations. The calculations show that calcium can effectively remove the oxygen groups from two adjacent edges. The joining point of the edges serves as the starting point of the reduction and facilitates the reaction. Once the oxygen groups are removed, the crack is sutured. If the joining point is lacking, it becomes difficult to zip the separated fragments. A general electron‐reduction model and a random atom‐reduction model are suggested for these two situations. The present study sheds light on the reduction of graphene‐oxide edges by using reactive metals to give large‐sized graphene through a simple chemical reaction.