Journal
PROCEEDINGS OF THE COMBUSTION INSTITUTE
Volume 33, Issue -, Pages 685-692Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.proci.2010.05.110
Keywords
Soot; Graphene; PAH; Surface growth; Reaction mechanisms
Funding
- Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division of the US Department of Energy, [DE-AC03-76F00098]
- US Army Corps of Engineers, Humphreys Engineering Center [W912HQ-07-C-0044]
- National Science Foundation [NSF CHE-0809969]
Ask authors/readers for more resources
A capping reaction was found in a recent study to cause curvature in graphene edges and affect their growth rates. This reaction is initiated by acetylene addition to an armchair-like graphene radical site containing an embedded five-member ring. In this work, a combination of quantum-chemical calculations and reaction rate analysis was employed to explore the elementary steps of bay-capping reactions and to derive their rate coefficients. To evaluate the influence of the embedded five-member ring on six-member ring cyclization, the energetics and reaction rates of capping an embedded five-member ring were compared with those of capping a graphene armchair site. Detailed kinetic Monte Carlo simulations were performed to model evolution of graphene edges at conditions typical of soot growth and to examine the influence of the newly-derived rate coefficients. (C) 2010 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available