Special Professor
Supervisor of Doctorate Candidates
Supervisor of Master's Candidates
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Impact Factor:6.888
DOI number:10.1021/acs.jpclett.1c02062
Journal:The Journal of Physical Chemistry Letters
Abstract:Polycyclic aromatic hydrocarbons (PAHs) play a crucial role in soot inception, interstellar evolution, and nanomaterial synthesis. Although several mechanisms, such as hydrogen-abstraction acetylene/vinylacetylene addition, have previously been proposed, PAH formation and growth are not yet fully understood. We propose an alternate PAH growth mechanism wherein propargyl radical reacts with butadiyne to form larger radicals containing newly fused aromatic rings. Butadiyne is an important intermediate in hydrocarbon oxidation and carbon rich stars, while propargyl is one of the most important resonantly stabilized radicals that persists for long times. Our proposed mechanism is validated by quantum chemical calculations, elementary reaction experiments, laminar flame analysis, and kinetic modeling. Our findings challenge the conventional wisdom that radical site regeneration, being central to PAH growth, requires sequential hydrogen elimination and/or abstraction. In our proposed mechanism, PAH growth does not depend on abundant free radical consumption, and could, therefore, help explain carbonaceous nanoparticle coalescence in radical-deficient reaction environments.
Indexed by:Journal paper
Discipline:Engineering
Volume:12,
Page Number:8109-8114
Translation or Not:no
Date of Publication:2021-08-19
Included Journals:SCI
Links to published journals:https://doi.org/10.1021/acs.jpclett.1c02062
