Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 3, Pages 477-481Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz502635t
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Funding
- National Science Foundation of China [51206090]
- National Basic Research Program [2013CB228502]
- Tsinghua National Laboratory for Information Science and Technology
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Using density functional theory, a possible pathway of soot surface growth is studied in the low-temperature, postflame region in which spin-triplet polycyclic aromatic hydrocarbon (PAH) molecules with a small singlettriplet energy gap react with unsaturated aliphatics such as acetylene via the carbon-addition-hydrogen-migration (CAHM) reaction. Results show that a PAH-core-aliphatic-shell structure is formed and the mass growth rate of this triplet soot surface growth reaction is one order of magnitude larger than that of the surface hydrogen-abstraction-carbon-addition (HACA) reaction at temperatures below 1500 K.
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