Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/30171
Title: Mechanism of transition-metal nanoparticle catalytic graphene cutting
Authors: Ma, L
Wang, J
Yip, J 
Ding, F 
Keywords: Ab initio calculations
Cutting
Graphene
Heterogeneous catalysis
Nanostructures
Issue Date: 2014
Source: Journal of physical chemistry letters, 2014, v. 5, no. 7, p. 1192-1197 How to cite?
Journal: Journal of Physical Chemistry Letters 
Abstract: Catalytic cutting by transition-metal (TM) particles is a promising method for the synthesizing of high-quality graphene quantum dots and nanoribbons with smooth edges. Experimentally, it is observed that the cutting always results in channels with zigzag (ZZ) or armchair (AC) edges. However, the driving force that is responsible for such a cutting behavior remains a puzzle. Here, by calculating the interfacial formation energies of the TM-graphene edges with ab initio method, we show that the surface of a catalyst particle tends to be aligned along either AC or ZZ direction of the graphene lattice, and thus the cutting of graphene is guided as such. The different cutting behaviors of various catalysts are well-explained based on the competition between TM-passivated graphene edges and the etching-agent-terminated ones. Furthermore, the kinetics of graphene catalytic cutting along ZZ and AC directions, respectively, are explored at the atomic level.
URI: http://hdl.handle.net/10397/30171
ISSN: 1948-7185
DOI: 10.1021/jz500254u
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