2016
DOI: 10.1002/ange.201602541
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The Nanoparticle Size Effect in Graphene Cutting: A “Pac‐Man” Mechanism

Abstract: Metal-nanoparticle-catalyzed cutting is a promising way to produce graphene nanostructures with smooth and well-aligned edges. Using a multiscale simulation approach, we unambiguously identified a "Pac-Man" cutting mechanism, characterized by the metal nanoparticle "biting off" edge carbon atoms through a synergetic effect of multiple metal atoms. By comparing the reaction rates at different types of edge sites, we found that etching of an entire edge carbon row could be triggered by a single zigzag-site etchi… Show more

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Cited by 11 publications
(15 citation statements)
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“…48−50 For example, the Ni− carbon interaction acted as the driving force to cut graphene. 49 Here, we show that, at O 2 atmosphere, low p*O of TM and weak TM−boron binding energy (Au, Pt, and Ag) seem to be the prerequisite conditions toward successful etching of the h-BN sheets. The low p*O of metal is conducive to maintain its metallic state in the O 2 atmosphere and at the high temperature, and the oxidative ability of oxygen is strong enough to break the B−N bonds, even with little assistance of the TM−boron interaction.…”
mentioning
confidence: 62%
See 1 more Smart Citation
“…48−50 For example, the Ni− carbon interaction acted as the driving force to cut graphene. 49 Here, we show that, at O 2 atmosphere, low p*O of TM and weak TM−boron binding energy (Au, Pt, and Ag) seem to be the prerequisite conditions toward successful etching of the h-BN sheets. The low p*O of metal is conducive to maintain its metallic state in the O 2 atmosphere and at the high temperature, and the oxidative ability of oxygen is strong enough to break the B−N bonds, even with little assistance of the TM−boron interaction.…”
mentioning
confidence: 62%
“…Based on all this work and reported results, available atmospheric conditions for the oxidative etching of h-BN in TM/h-BN systems are as follows: O 2 for Pt/h-BN, Au/h-BN, and Ag/h-BN; CO 2 for TM/h-BN (TM = Pt, Ru, Rh, Ir, Ni, Fe, and Co) . It has been proven that the interface stability of metal–carbon or metal–boron plays an important role in the etching reaction of graphene or h-BN. For example, the Ni–carbon interaction acted as the driving force to cut graphene . Here, we show that, at O 2 atmosphere, low p*O of TM and weak TM–boron binding energy (Au, Pt, and Ag) seem to be the prerequisite conditions toward successful etching of the h-BN sheets.…”
mentioning
confidence: 93%
“…As carbon atoms were hydrogenated, the adsorbed Ni nanoparticles penetrated the graphite core with methane (CH 4 ) gas evolution, resulting in a holey structure. Note that it was thermodynamically more favorable for the catalytic gasification of carbon to take place on the edge plane than on the basal plane of graphite 27 31 . As a final step, a graphitic carbon shell and an amorphous Si (a-Si) nanolayer were homogeneously distributed on nickel and graphite, respectively, via consecutive CVD processes using C 2 H 2 and SiH 4 gases (details are given in the “Methods” section).…”
Section: Resultsmentioning
confidence: 99%
“…In contrast to earlier approaches, the material design in the current work provided multiple attractive advantages. First, the catalytic reaction primarily activates the Li + -reactive edge plane of graphite 28 31 . According to previous studies, the mass-transfer kinetics of graphite can be improved by creating exposed edge sites 32 34 .…”
Section: Introductionmentioning
confidence: 99%
“…To solve this puzzle, we performed multiscale simulations of Ni nanoparticle-catalyzed graphene cutting. 48 Reactive MD simulations using the ReaxFF force field 49 at an elevated temperature indicate that at least two Ni atoms are required to break the C−C bond, and intimate contact between the metal nanoparticle and graphene edge is critical. This explains why the more open and flexible armchair edge is easier to etch than the zigzag edge.…”
Section: Ni Nanoparticle-catalyzed Graphene Cuttingmentioning
confidence: 99%