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

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.

Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I)

“…On the other hand SEP maps the active sites for the studied compound. Finally one can conclude that, DFT as well as other computational level of theories continue to be useful tool of research for investigating the different properties of many systems and molecules [35][36][37][38][39].…”

Evaluation of the benzo[a]anthracene biodegradation by animal bioassays

“…The 3,4-diol-1,2-epoxide metabolite is mutagenic; its metabolic precursor, the 3,4-dihydrodiol, is also mutagenic. The 3,4-dihydrodiol and a 3,4-diol-1,2-epoxide also have high carcinogenic activity (Li et al 2018). DNA analysis from skin of mice or cultured cells treated with BAA indicates that a 3,4-diol-1,2-epoxide and a 8,9-diol-10,11-epoxide form nucleic acid adducts covalently (IARC 1972).…”

“…Polycyclic aromatic hydrocarbons (PAHs) are considered as pollutants which consist of two or more fused aromatic rings. It formed after incomplete combustion of the organic materials such as fossil fuels, wood, or coal, also present in the smoke of cigarette (Li et al 2018). It found in different environment places as fresh water, marine sediment, sand, and also in the atmosphere.…”

Effect of hydration on the physical properties of glucose

“…Recently many researchers devoted their work to study the hydration and different functions of glucose [22][23][24]. Modeling materials with density functional theory level is not limited to biological molecules [25][26][27] but also covering many other emerging and new materials [28][29][30]. Based upon this consideration the present computational work is conducted with DFT to study the hydration of glucose.…”