Role of spin-triplet polycyclic aromatic hydrocarbons in soot surface growth

Hong Bo Zhang, Xiaoqing You, Chung K. Law

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


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 singlet-triplet 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. (Figure Presented).

Original languageEnglish (US)
Pages (from-to)477-481
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number3
StatePublished - Feb 5 2015

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


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