Graphene Layer Growth Chemistry: Five-Six-Ring Flip Reaction
Reaction pathways are presented for hydrogen-mediated isomerization of a five and six member carbon ring complex on the zigzag edge of a graphene layer. A new reaction sequence that reverses orientation of the ring complex, or 'flips' it, was identified. Competition between the flip reaction and 'ring separation' was examined. Ring separation is the reverse of the five and six member ring complex formation reaction, previously reported as 'ring collision'. The elementary steps of the pathways were analyzed using density-functional theory (DFT). Rate coefficients were obtained by solution of the energy master equation and classical transition state theory utilizing the DFT energies, frequencies, and geometries. The results indicate that the flip reaction pathway dominates the separation reaction and should be competitive with other pathways important to the graphene zigzag edge growth in high temperature environments.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Director. Office of Science. Basic EnergySciences
- DOE Contract Number:
- DE-AC02-05CH11231
- OSTI ID:
- 932787
- Report Number(s):
- LBNL-62179-JArt; R&D Project: 401101; BnR: KC0301020; TRN: US200813%%489
- Journal Information:
- Journal of Physical Chemistry A, Vol. 112, Issue 10; Related Information: Journal Publication Date: 03/13/2008
- Country of Publication:
- United States
- Language:
- English
Similar Records
Graphene Layer Growth: Collision of Migrating Five-MemberRings
Transformation of an Embedded Five-Membered Ring in Polycyclic Aromatic Hydrocarbons via the Hydrogen-Abstraction–Acetylene-Addition Mechanism: A Theoretical Study