Year: 2019
Type: article
Abstract: The adsorption of three typical polycyclic aromatic hydrocarbons (PAHs), naphthalene, phenanthrene, and pyrene with different ring numbers, on a common mesoporous material (MCM-41) was simulated based on a well-validated model. The adsorption equilibriums (isotherms), states (angle distributions and density profiles), and interactions (radial distribution functions) of three PAHs within the mesopores were studied in detail. The results show that the simulated isotherms agreed with previous experimental results. Each of the PAHs with flat molecules showed an adsorption configuration that was parallel to the surface of the pore, in the following order according to the degree of arrangement: pyrene (Pyr) > phenanthrene (Phe) > naphthalene (Nap). In terms of the interaction forces, there were no hydrogen bonds or other strong polar forces between the PAHs and MCM-41, and the O⁻H bond on the adsorbent surface had a unique angle in relation to the PAH molecular plane. The polarities of different H atoms on the PAHs were roughly the same, while those of the C atoms on the PAHs decreased from the molecular centers to the edges. The increasing area of the π-electron plane on the PAHs with the increasing ring number could lead to stronger adsorption interactions, and thus a shorter distance between the adsorbate and the adsorbent.
DOI: 10.3390/ijms20030665
Authors: Xiong Yang, Chuanzhao Zhang, Lijun Jiang, Ziyi Li, Yingshu Liu, Haoyu Wang, Yi Xing, Ralph T. Yang
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,824
Funders: National Natural Science Foundation of China, China Postdoctoral Science Foundation, Natural Science Foundation of Beijing Municipality, National Postdoctoral Program for Innovative Talents, National Key Research and Development Program of China, Fundamental Research Funds for the Central Universities
OpenAlex ID: W2913101504