Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study
AbstractDensity 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
- Supplementary File 1:
PDF-Document (PDF, 118 KB)
Share & Cite This Article
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.
Li B, Ou P, Wei Y, Zhang X, Song J. Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study. Materials. 2018; 11(5):726.Chicago/Turabian Style
Li, Bing; Ou, Pengfei; Wei, Yulan; Zhang, Xu; Song, Jun. 2018. "Polycyclic Aromatic Hydrocarbons Adsorption onto Graphene: A DFT and AIMD Study." Materials 11, no. 5: 726.
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.