TY - JOUR
T1 - Oxygen Intercalation of Graphene on Transition Metal Substrate
T2 - An Edge-Limited Mechanism
AU - Ma, Liang
AU - Zeng, Xiao Cheng
AU - Wang, Jinlan
N1 - Publisher Copyright:
© 2015 American Chemical Society.
Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 2015/10/15
Y1 - 2015/10/15
N2 - Oxygen intercalation has been proven to be an efficient experimental approach to decouple chemical vapor deposition grown graphene from metal substrate with mild damage, thereby enabling graphene transfer. However, the mechanism of oxygen intercalation and associated rate-limiting step are still unclear on the molecular level. Here, by using density functional theory, we evaluate the thermodynamics stability of graphene edge on transition metal surface in the context of oxygen and explore various reaction pathways and energy barriers, from which we can identify the key steps as well as the roles of metal passivated graphene edges during the oxygen intercalation. Our calculations suggest that in well-controlled experimental conditions, oxygen atoms can be easily intercalated through either zigzag or armchair graphene edges on metal surface, whereas the unwanted graphene oxidation etching can be suppressed. Oxygen intercalation is, thus, an efficient and low-damage way to decouple graphene from a metal substrate while it allows reusing metal substrate for graphene growth.
AB - Oxygen intercalation has been proven to be an efficient experimental approach to decouple chemical vapor deposition grown graphene from metal substrate with mild damage, thereby enabling graphene transfer. However, the mechanism of oxygen intercalation and associated rate-limiting step are still unclear on the molecular level. Here, by using density functional theory, we evaluate the thermodynamics stability of graphene edge on transition metal surface in the context of oxygen and explore various reaction pathways and energy barriers, from which we can identify the key steps as well as the roles of metal passivated graphene edges during the oxygen intercalation. Our calculations suggest that in well-controlled experimental conditions, oxygen atoms can be easily intercalated through either zigzag or armchair graphene edges on metal surface, whereas the unwanted graphene oxidation etching can be suppressed. Oxygen intercalation is, thus, an efficient and low-damage way to decouple graphene from a metal substrate while it allows reusing metal substrate for graphene growth.
KW - ab initio calculation
KW - decoupling and transfer
KW - graphene edge
KW - oxygen intercalation
KW - transition metal catalyst
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U2 - 10.1021/acs.jpclett.5b01841
DO - 10.1021/acs.jpclett.5b01841
M3 - Article
C2 - 26722784
AN - SCOPUS:84944396208
VL - 6
SP - 4099
EP - 4105
JO - Journal of Physical Chemistry Letters
JF - Journal of Physical Chemistry Letters
SN - 1948-7185
IS - 20
ER -