Study on Microscopic Mechanism of Activated Carbon Adsorption of Benzene by Molecular Simulation Technology

Study on Microscopic Mechanism of Activated Carbon Adsorption of Benzene by Molecular Simulation Technology

In this paper, activated carbon models with different pore size distribution (PSD) and oxidation degree were constructed, and the adsorption processes of benzene on models under 303.15 K were analyzed by molecular simulation technology. The adsorption mechanisms including adsorption isotherms, energ...

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Veröffentlicht in:Chemistry letters 2020-12, Vol.49 (12), p.1452-1455
Hauptverfasser: Li, Shi, Yu, Lan, Song, Kunli, Zhao, Dongfeng
Format: Artikel
Sprache:eng
Schlagworte:
Activated carbon
Adsorption
Benzene
Distribution functions
Hydrocarbons
Oxidation
Pore size distribution
Porosity
Radial distribution
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Zusammenfassung:In this paper, activated carbon models with different pore size distribution (PSD) and oxidation degree were constructed, and the adsorption processes of benzene on models under 303.15 K were analyzed by molecular simulation technology. The adsorption mechanisms including adsorption isotherms, energy changes, PSD changes after benzene adsorption, radial distribution functions (RDFs), and diffusion coefficients were discussed in detail. This can provide guidance for micro-control of activated carbon structure and more reasonable selection in practical applications.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.200510