How Graphene Is Cut upon Oxidation?
Zhenyu Li,* Wenhua Zhang, Yi Luo, Jinlong Yang,*, Jian Guo Hou
TL;DR
This study uses first principles calculations to elucidate how oxidation leads to graphene cutting, highlighting the formation of epoxy and carbonyl pairs as key mechanisms, which aids in understanding graphene oxide behavior.
Contribution
It provides a detailed atomic-level mechanism for graphene oxidation-induced cutting, emphasizing epoxy and carbonyl pair formation, a novel insight into graphene manipulation.
Findings
Epoxy and carbonyl pairs facilitate graphene cutting upon oxidation.
Direct formation of carbonyl pairs from edges is energetically unfavorable.
The atomic mechanism explains some experimental observations on graphene oxide.
Abstract
Our first principles calculations reveal that oxidative cut of graphene is realized by forming epoxy and then carbonyl pairs. Direct forming carbonyl pair to tear graphene up from an edge position is not favorable in energy. This atomic picture is valuable for developing effective graphene manipulation means. The proposed epoxy pairs may be related to some long puzzling experimental observations on graphene oxide.
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