Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 21, Issue 19, Pages 9865-9875Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c9cp00354a
Keywords
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Funding
- AFOSR [FA9550-14-1-0355]
- NSF [1462980]
- Major Programmes of the National Science Foundation of China [91441120]
- China Scholarship Council
- UK Consortium on Mesoscale Engineering Sciences (UKCOMES)'' (EPSRC) [EP/L00030X/1, EP/R029598/1]
- Directorate For Engineering
- Div Of Civil, Mechanical, & Manufact Inn [1462980] Funding Source: National Science Foundation
- EPSRC [EP/L00030X/1, EP/R029598/1] Funding Source: UKRI
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In the present study, the ReaxFF reactive molecular dynamics simulation method was applied to investigate the effect of a small nickel cluster (Ni-13) on the formation of nascent soot from polycyclic aromatic hydrocarbon (PAH) precursors. A series of NVT simulations was performed for systems of a Ni13 cluster and various PAH monomers, namely, naphthalene, anthracene, pyrene, coronene, ovalene, and circumcoronene, at temperatures from 400 to 2500 K. At low temperatures, the PAHs form soot particles via binding and stacking around nickel clusters. Larger soot particles are formed due to the early initiation of clustering provided by nickel compared to those observed in homogenous PAH systems. At 1200-1600 K, the PAH monomers show a chemisorption tendency onto the nickel surface, which results in incipient soot particles. Chemical nucleation was observed at 2000 K where nickelassisted dehydrogenation and chemisorption of PAH led to the growth of stable soot particles, which did not occur in the absence of Ni-clusters. At a high temperature (2500 K), nickel significantly accelerates the ring-opening and graphitization of PAH molecules and increases the size of the fullerene-type soot as compared to that of homogenous systems.
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