Separation of the Chlorofluorocarbon (CFC) CCl2F2 from N2 in NaY Zeolite, in MIL-127(Fe) and in the two Carbon Nanotubes CNT (9,9) and CNT (11,11)

Tatiya Chokbunpiam; Siegfried Fritzsche; Tanawut Ploymeerusmee; Rungroj Chanajaree; Somphob Thompho; Wolfhard Janke; Supot Hannongbua

doi:10.1016/j.jmgm.2023.108597

Separation of the Chlorofluorocarbon (CFC) CCl₂F₂ from N₂ in NaY Zeolite, in MIL-127(Fe) and in the two Carbon Nanotubes CNT (9,9) and CNT (11,11)

J Mol Graph Model. 2023 Dec:125:108597. doi: 10.1016/j.jmgm.2023.108597. Epub 2023 Aug 15.

Authors

Tatiya Chokbunpiam¹, Siegfried Fritzsche², Tanawut Ploymeerusmee³, Rungroj Chanajaree⁴, Somphob Thompho⁵, Wolfhard Janke², Supot Hannongbua³

Affiliations

¹ Department of Chemistry, Faculty of Science, Ramkhamhaeng University, 10240, Bangkok, Thailand. Electronic address: tatiya@ru.ac.th.
² University of Leipzig, Faculty of Physics and Geosciences, Institute for Theoretical Physics, IPF 231101, 04081, Leipzig, Germany.
³ Computational Chemistry Unit Cell (CCUC), Department of Chemistry, Faculty of science, Chulalongkorn University, 10330, Bangkok, Thailand.
⁴ Chulalongkorn University, Metallurgy and Materials Science Research Institute (MMRI), 10330, Bangkok, Thailand.
⁵ Pharmaceutical Research Instrument Center, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Pathum Wan, 10330, Bangkok, Thailand.

PMID: 37625172
DOI: 10.1016/j.jmgm.2023.108597

Abstract

Four well-suited porous materials for the selective adsorption of the most prominent CFC, which is CCl₂F₂, from the air are carbon nanotubes CNT (9,9) and CNT (11,11), NaY zeolite, and the Metal Organic Framework MIL-125(Fe). The adsorption has been investigated through molecular simulations. Simulation results and theoretical considerations show that reasons for the extraordinarily high selectivity in all four cases were found to be the differences in the enthalpy of adsorption for the various adsorbed gases rather than steric reasons. The four adsorbate-adsorbent systems have been examined at different temperatures, pressures, and concentration ratios in the mixture. Among them, the carbon nanotube CNT (11,11) exhibited the highest selectivity, reaching up to 10⁴.

Keywords: Arrhenius law; Computer simulation; Enthalpy of adsorption; Henry coefficient; Monte Carlo simulation; Selective adsorption.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Computer Simulation
Gases
Nanotubes, Carbon*
Thermodynamics
Zeolites*

Substances

Nanotubes, Carbon
Zeolites
Gases