Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

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1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

10.26434/chemrxiv.9209546 ◽

2019 ◽

Author(s):

Yachu Du ◽

Kyle Plunkett

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Polycyclic Aromatic Hydrocarbon ◽

Aromatic Hydrocarbon ◽

Electronic Properties ◽

Aromatic Hydrocarbons ◽

Model Systems ◽

Redox Potentials ◽

Dimer Model ◽

Optical And Electronic Properties ◽

Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

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EMISSION OF POLYCYCLIC AROMATIC HYDROCARBONS CONTAINED IN COMBUSTION PRODUCTS OF GASOLINE ENGINES

Doklady of the National Academy of Sciences of Belarus ◽

10.29235/1561-8323-2018-62-3-341-346 ◽

2018 ◽

Vol 62 (3) ◽

pp. 341-346 ◽

Cited By ~ 1

Author(s):

M. Assad ◽

V. V. Grushevski ◽

O. G. Penyazkov ◽

I. N. Tarasenko

Keyword(s):

Polycyclic Aromatic Hydrocarbons ◽

Aromatic Hydrocarbons ◽

High Speed ◽

Internal Combustion Engines ◽

Catalytic Converter ◽

Combustion Products ◽

Chromatography Method ◽

Exhaust Gases ◽

Polycyclic Aromatic ◽

Load Mode

The concentration of 16 polycyclic aromatic hydrocarbons (PAHs) in the gasoline combustion products emitted into the atmosphere by internal combustion engines (ICE) has been measured using the gas chromatography method. The concentrations of PAHs in the exhaust gases sampled behind a catalytic converter has been determined when the ICE operates in five modes: idle mode, high speed mode, load mode, ICE cold start mode (engine warm-up) and transient mode. Using 92 RON, 95 RON and 98 RON gasoline the effect of the octane number of gasoline on the PAHs content in the exhaust gases has been revealed. The concentration of the most carcinogenic component (benzo(α)pyrene) in the exhaust gases behind a catalytic converter significantly exceeds a reference value of benzo(α)pyrene in the atmospheric air established by the WHO and the EU for ICE in the load mode.

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