Abstract
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.
Highlights
Polycyclic aromatic hydrocarbons (PAHs) are series of organic compounds containing only carbon and hydrogen elements which are composed of two or more fused aromatic rings [1]
The equilibrium distances between the PAH and Gr vary from 3.38 Å to 3.51 Å, and previous studies [47,48,49,50,51] have shown that the interaction between neutral aromatic molecules and Gr is determined by the joint interactions between Pauli repulsion, π–π interaction, short-range electrostatic
To investigate the role of strain engineering, we have examined the adsorption behavior of
Summary
Polycyclic aromatic hydrocarbons (PAHs) are series of organic compounds containing only carbon and hydrogen elements which are composed of two or more fused aromatic rings [1]. PAHs originate from a variety of sources, such as incomplete combustion of coal, petroleum products, wood and organic polymer compounds [2,3]. Due to their chemical stability and low degradability, PAHs may accumulate in the soil. With the advantages of low cost, simple operation and high efficiency, adsorption has been recognized as a practical approach to treat organic pollutants in the soil [9]. The carbon nanomaterials, including fullerenes, single- and multi-walled carbon nanotubes (CNTs), and graphene (Gr), have been demonstrated to have great potential in adsorbing organic pollutants [14,15,16,17]
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