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)

Chokbunpiam, T.; Fritzsche, Siegfried; Ploymeerusmee, Tanawut; Chanajaree, Rungroj; Thompho, Somphob; Janke, Wolfhard; Hannongbua, Supot

doi:10.1016/j.jmgm.2023.108597

Journal of Molecular Graphics and Modelling

2023

DOI: 10.1016/j.jmgm.2023.108597

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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)

T. Chokbunpiam

Siegfried Fritzsche

Tanawut Ploymeerusmee

et al.

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2024

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Cited by 2 publications

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Molecular‐Level Insight into the Chlorofluorocarbons Adsorption by Defective Covalent Organic Polymers

Shen,

Wahiduzzaman,

Kumar

et al. 2024

ChemPhysChem

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Halocarbons have important industrial applications, however they contribute to global warming and the fact that they can cause ozone depletion. Hence, the techniques that can capture and recover the used halocarbons with energy efficiency methods have recently received greater attention. In this contribution, we report the capture of dichlorodifluoromethane (R12), which has high global warming and ozone depletion potential, using covalent organic polymers (COPs). The defect‐engineered COPs were synthesized and demonstrated outstanding sorption capacities, ~226 wt% of R12 combined with linear‐shaped adsorption isotherms. We further identified the plausible microscopic adsorption mechanism of the investigated COPs via grand canonical Monte Carlo simulations applied to non‐defective and a collection of atomistic models of the defective COPs. The modeling work suggests that significant R12 adsorption is attributed to a gradual increment of porosities due to isolated/interconnected micro‐/meso‐pore channels and the change of the long‐range ordering of both COPs. The successive hierarchical‐pore‐filling mechanism promotes R12 molecular adsorption via moderate van der Waals adsorbate‐adsorbent interactions in the micropores of both COPs at low pressure followed by adsorbate‐adsorbate interactions in the extra‐voids created at moderate to high pressure ranges. This continuous pore‐filling mechanism makes defective COPs as promising sorbents for halocarbon adsorption.

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Molecular‐Level Insight into the Chlorofluorocarbons Adsorption by Defective Covalent Organic Polymers

Shen,

Wahiduzzaman,

Kumar

et al. 2024

ChemPhysChem

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New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study

Zheng,

Song

2024

J Mol Model

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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)

Cited by 2 publications

References 15 publications

Molecular‐Level Insight into the Chlorofluorocarbons Adsorption by Defective Covalent Organic Polymers

Molecular‐Level Insight into the Chlorofluorocarbons Adsorption by Defective Covalent Organic Polymers

New insights and reaction mechanisms on ZrO2 (110) surface enhanced catalytic hydrolysis of CFC-12: a density functional theory study

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