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A novel type microporous adsorbent based on single-walled carbon nanotubes assembled by toluene molecules for methane storage

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Abstract

Single-walled carbon nanotube (SWCNT) based materials are considered as one of the most promising adsorbents for adsorption-based technology for methane storage. Molecular dynamic simulations are employed to investigate the assembling of single-walled carbon nanotubes into an array via toluene coordinator-molecules. The smallest number of toluene molecules sufficient to maintain the ASWCNT + nC7H8 supramolecular structure is defined. The potential, kinetic and total energies of the simulated system plotted as a function of toluene molecules are used to evaluate the stability condition for the supramolecular structure. Methane adsorption onto the model ASWCNT + nC7H8 adsorbent is simulated to assess the contributions of toluene molecules to its adsorption capacity. The radial and angular probability density distributions of methane molecules in the ASWCNT + nC7H8 adsorbent reveal the most probable location of adsorbed methane near the SWCNT walls and toluene molecules as centers of adsorption. A SWCNT-based adsorbent is prepared by the saturation with toluene and subsequent two-step regeneration with a slow-rate increase in temperature. The content of toluene of 5wt.% in the adsorbent thus obtained is evaluated from a gain in weight observed at 338 K. Methane adsorption on the initial SWCNT and SWCNT + 5%C7H8 adsorbents is measured at 178 and 273 K up to 101 kPa. A comparison of the initial and differential molar heats of methane adsorption on the initial SWCNT and ASWCNT + nC7H8 adsorbents points to the role of toluene molecules as additional centers of adsorption. We estimate the contribution of toluene molecules to the porosity of the ASWCNT + nC7H8 adsorbent from the methane adsorption data.

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The research was carried out within the State Assignment of the Russian Federation (Project No. 0081-2019-0018).

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  1. M.M. Dubinin Laboratory of Sorption Processes, A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of Russian Academy of Science (IPCE RAS), Leninsky Prospect, 31, Build. 4, Moscow, Russian Federation, 119071

    Victoria V. Gaidamavichute, Andrey V. Shkolin, Ilya E. Men’shchikov, Elena V. Khozina & Anatoly A. Fomkin

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Conceptualization, AVS, VVG, methodology, AVA, VVG; software, AVS, validation, AAF, IEM; formal analysis, IEM, VVG; investigation, VVG, AVS; resources, AVS; data curation, AVS, EVK; writing—original draft preparation, AVS, AAF; writing—review and editing, EVK, AVS; visualization, AVS, VVG; supervision, AAF; project administration, AAF, IEM; funding acquisition, AAF All authors have read and agreed to the published version of the manuscript.

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Gaidamavichute, V.V., Shkolin, A.V., Men’shchikov, I.E. et al. A novel type microporous adsorbent based on single-walled carbon nanotubes assembled by toluene molecules for methane storage. Adsorption 29, 183–198 (2023). https://doi.org/10.1007/s10450-023-00388-w

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