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Materials 2018, 11(5), 726;

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

1,2,*,†, 2,*,†, 1, 3 and 2,*
School of Engineering, Huzhou University, Huzhou 313000, China
Department of Mining and Materials Engineering, McGill University, Montreal, QC H3A 0C5, Canada
School of Qiuzhen, Huzhou University, Huzhou 313000, China
Authors to whom correspondence should be addressed.
Bing Li and Pengfei Ou contributed equally to this work.
Received: 10 April 2018 / Revised: 1 May 2018 / Accepted: 1 May 2018 / Published: 3 May 2018
(This article belongs to the Section Advanced Nanomaterials)
PDF [2867 KB, uploaded 3 May 2018]


Density functional theory (DFT) calculations and ab-initio molecular dynamics (AIMD) simulations were performed to understand graphene and its interaction with polycyclic aromatic hydrocarbons (PAHs) molecules. The adsorption energy was predicted to increase with the number of aromatic rings in the adsorbates, and linearly correlate with the hydrophobicity of PAHs. Additionally, the analysis of the electronic properties showed that PAHs behave as mild n-dopants and introduce electrons into graphene; but do not remarkably modify the band gap of graphene, indicating that the interaction between PAHs and graphene is physisorption. We have also discovered highly sensitive strain dependence on the adsorption strength of PAHs onto graphene surface. The AIMD simulation indicated that a sensitive and fast adsorption process of PAHs can be achieved by choosing graphene as the adsorbent. These findings are anticipated to shed light on the future development of graphene-based materials with potential applications in the capture and removal of persistent aromatic pollutants. View Full-Text
Keywords: graphene; polycyclic aromatic hydrocarbons; adsorption; hydrophobic; strain engineering graphene; polycyclic aromatic hydrocarbons; adsorption; hydrophobic; strain engineering

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Li, B.; Ou, P.; Wei, Y.; Zhang, X.; Song, J. Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study. Materials 2018, 11, 726.

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