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Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study
Bing Li1,2, Pengfei Ou3, Yulan Wei4
1School of Engineering, Huzhou University, Huzhou 313000, China. bingli@zjhu.edu.cn.
Materials (Basel, Switzerland)
|May 13, 2018
Summary
Graphene efficiently captures polycyclic aromatic hydrocarbons (PAHs) through physisorption. Adsorption strength increases with PAH size and hydrophobicity, with potential applications in pollutant removal.
Area of Science:
- Materials Science
- Computational Chemistry
- Environmental Science
Background:
- Graphene exhibits unique electronic properties.
- Polycyclic aromatic hydrocarbons (PAHs) are common environmental pollutants.
Purpose of the Study:
- To investigate the interaction between graphene and PAHs.
- To understand the factors influencing PAH adsorption on graphene.
- To explore graphene-based materials for pollutant capture.
Main Methods:
- Density functional theory (DFT) calculations.
- Ab-initio molecular dynamics (AIMD) simulations.
Main Results:
- Adsorption energy increases with the number of aromatic rings and hydrophobicity of PAHs.
- PAHs act as mild n-dopants in graphene without significantly altering the band gap, indicating physisorption.
- Adsorption strength is highly sensitive to strain on the graphene surface.
- AIMD simulations confirm a fast and sensitive adsorption process of PAHs onto graphene.
Conclusions:
- Graphene is a promising adsorbent for PAHs.
- The adsorption mechanism is physisorption, influenced by PAH structure and graphene strain.
- Findings support the development of graphene-based materials for capturing aromatic pollutants.
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