Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves

Li, Xin; Shen, Wenjie; Sun, Han; Meng, Lingchuang; Wang, Bing; Zhan, Chenxi; Zhao, Bin

doi:10.1039/d0ra05228k

Cited by 8 publications

(10 citation statements)

References 52 publications

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“…These results are in agreement with Sangthong’s findings on CO 2 adsorption on 6MR sites of faujasite, where adsorption energies of −66.5 and −46.9 kJ/mol were obtained for Zn(II) and Cu(II), respectively . Furthermore, Li et al computed adsorption energies in the 6MR of divalent cation-exchanged Y zeolite to be −61.5 kJ/mol for MgY, and −48.9 kJ/mol for CaY . These CO 2 adsorption energies are also stronger than those computed on monovalent metal cation-exchanged chabazite (−26 to −52 kJ/mol for K to Li-CHA) …”

Section: Resultssupporting

confidence: 88%

“…78 These CO 2 adsorption energies are also stronger than those computed on monovalent metal cation-exchanged chabazite (−26 to −52 kJ/mol for K to Li-CHA). 78 For N 2 , once again the adsorption is more favorable on Mg-CHA with an average interaction energy across all adsorption sites of −60.8 kJ/mol. Sn-CHA, on the other hand, displays the weakest interaction with an average adsorption energy of −21.5 kJ/mol.…”

Section: ■ Materials and Methodsmentioning

confidence: 75%

“…Furthermore, Li et al computed adsorption energies in the 6MR of divalent cation-exchanged Y zeolite to be −61.5 kJ/mol for MgY, and −48.9 kJ/mol for CaY . These CO 2 adsorption energies are also stronger than those computed on monovalent metal cation-exchanged chabazite (−26 to −52 kJ/mol for K to Li-CHA) …”

Section: Resultsmentioning

confidence: 95%

“…77 Furthermore, Li et al computed adsorption energies in the 6MR of divalent cation-exchanged Y zeolite to be −61.5 kJ/mol for MgY, and −48.9 kJ/mol for CaY. 78 These CO 2 adsorption energies are also stronger than those computed on monovalent metal cation-exchanged chabazite (−26 to −52 kJ/mol for K to Li-CHA). 78 For N 2 , once again the adsorption is more favorable on Mg-CHA with an average interaction energy across all adsorption sites of −60.8 kJ/mol.…”

Section: ■ Materials and Methodsmentioning

confidence: 93%

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Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Daouli,

Rey,

Lahrar

et al. 2023

Langmuir

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The efficient separation and adsorption of critical gases are, more than ever, a major focus point in important energy processes, such as CH 4 enrichment of biogas or natural gas, CO 2 separation and capture, and H 2 purification and storage. Thanks to its physicochemical properties, cation-exchanged chabazite is a potent zeolite for such applications. Previous computational screening investigations have mostly examined chabazites exchanged with monovalent cations. Therefore, in this contribution, periodic density functional theory (DFT) calculations in combination with dispersion corrections have been used for a systematic screening of divalent cation exchanged chabazite zeolites. The work focuses on cheap and readily available divalent cations, Ca(II), Mg(II), and Zn(II), Fe(II), Sn(II), and Cu(II) and investigates the effect of the cation nature and location within the framework on the adsorption selectivity of chabazite for specific gas separations, namely, CO 2 /CH 4 , N 2 /CH 4 , and N 2 /H 2 . All the cationic adsorption sites were explored to describe the diversity of sites in a typical experimental chabazite with a Si/Al ratio close to 2 or 3. The results revealed that Mg-CHA is the most promising cation for the selective adsorption of CO 2 . These predictions were further supported by ab initio molecular dynamics simulations performed at 300 K, which demonstrated that the presence of CH 4 has a negligible impact on the adsorption of CO 2 on Mg-CHA. Ca(II) was found to be the most favorable cation for the selective adsorption of H 2 and CO 2 . Finally, none of the investigated cations were suitable for the preferential capture of N 2 and H 2 in the purification of CH 4 rich mixtures. These findings provide valuable insights into the factors influencing the adsorption behavior of N 2 , H 2 , CH 4 , and CO 2 and highlight the crucial role played by theoretical calculations and simulations for the optimal design of efficient adsorbents.

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Section: Resultssupporting

confidence: 88%

Section: ■ Materials and Methodsmentioning

confidence: 75%

Section: Resultsmentioning

confidence: 95%

Section: ■ Materials and Methodsmentioning

confidence: 93%

See 2 more Smart Citations

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Daouli,

Rey,

Lahrar

et al. 2023

Langmuir

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“…Meanwhile, this article is more concerned about the cation-exchanged ZSM-5 (M-ZSM-5) zeolites obtained after modification. The extra-framework cations (Li + , Na + , and K + ) will severely affect the adsorption of CO 2 . , Yamazaki et al measured the adsorption isotherms of CO 2 in M-ZSM-5 zeolites through experiments and found that the adsorption amount of CO 2 was much larger than that in silicalite-1. M-ZSM-5 is considered to provide two adsorption sites for CO 2 molecules, cation site and channel wall .…”

Section: Introductionmentioning

confidence: 99%

Molecular Insights into Adsorption and Diffusion Properties of CO₂/CH₄ in Cation-Exchanged ZSM-5 Zeolites

Zhang,

Qian,

et al. 2024

J. Phys. Chem. C

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The separation of carbon dioxide (CO 2 ) and methane (CH 4 ) in zeolite is significantly influenced by extra-framework cations. Through grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, the adsorption and diffusion properties of CO 2 and CH 4 in diverse M-ZSM-5 zeolites (M = Li, Na, and K) were analyzed. Metal cations, especially at low pressures, enhance the adsorption of CO 2 . Also, Li-ZSM-5 exhibits the highest CO 2 loading, followed by Na-ZSM-5 and K-ZSM-5. However, the interaction between CH 4 and the cations is relatively insignificant. For binary mixtures, CO 2 dominates the competitive adsorption process. Also, M-ZSM-5 zeolites offer superior adsorption selectivity compared to silicalite-1, with a trend of Li-ZSM-5 > Na-ZSM-5 > K-ZSM-5. Additionally, MD simulations revealed that the metal cations will limit the diffusion of molecules. The combined effect of interaction and spatial constraint induced by cations has a joint influence on the diffusion of CO 2 , and the self-diffusion coefficients in three models are close.

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Biocomposites in Active and Intelligent Food Packaging Applications

Teoh

Thoo

Ting

2022

Handbook of Bioplastics and Biocomposites Engineering Applications

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Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves

Abstract: Density functional theory was used to study the adsorption of CO2 in cation-exchanged zeolite Y, ZSM-5, CHA and A. The adsorption energies and the interactions of cations on various zeolitic topologies towards CO2 molecule was discussed.

Cited by 8 publications

References 52 publications

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Molecular Insights into Adsorption and Diffusion Properties of CO₂/CH₄ in Cation-Exchanged ZSM-5 Zeolites

Biocomposites in Active and Intelligent Food Packaging Applications

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Theoretical studies on carbon dioxide adsorption in cation-exchanged molecular sieves

Abstract: Density functional theory was used to study the adsorption of CO2 in cation-exchanged zeolite Y, ZSM-5, CHA and A. The adsorption energies and the interactions of cations on various zeolitic topologies towards CO2 molecule was discussed.

Cited by 8 publications

References 52 publications

Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite

Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite

Molecular Insights into Adsorption and Diffusion Properties of CO2/CH4 in Cation-Exchanged ZSM-5 Zeolites

Biocomposites in Active and Intelligent Food Packaging Applications

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Resources

About

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Ab Initio Screening of Divalent Cations for CH₄, CO₂, H₂, and N₂ Separations in Chabazite Zeolite

Molecular Insights into Adsorption and Diffusion Properties of CO₂/CH₄ in Cation-Exchanged ZSM-5 Zeolites