Study on co-adsorption mechanisms of benzene and toluene on activated carbon via molecular simulation
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Date
2020
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
In this paper, four-type activated carbon (AC) models are constructed and the co-adsorption processes of benzene and toluene on models under 303.15 K are studied by molecular simulation. The microscopic mechanisms in adsorption process including isotherms, energy changes, adsorption sites, and diffusion coefficients were discussed. The results indicate the small micropores less than 13 Å and larger micropores, smaller mesopores from 13 Å to 24 Å are favorable for benzene adsorption and toluene adsorption, respectively. Moreover, the adsorption amounts increase with the increase of oxidation degree in AC structure.
Description
Abstract. Full-text article available at: https://doi.org/10.1016/j.matlet.2020.128554
Keywords
Activated carbon, Molecular simulation, Carbon materials, Benzene, Co-adsorption, Micropores, Oxidation degree
Citation
Li, S., Song, K., Yu, L., Rugarabamu, J. R., Zhao, D., & Diao, R. (2020). Study on co-adsorption mechanisms of benzene and toluene on activated carbon via molecular simulation. Materials Letters,193