Adsorption behaviors of CO2 and CH4 on zeolites JSR and NanJSR using the GCMC simulations

Xiao zhong Chu, Song song Liu, Shou yong Zhou, Yi jiang Zhao, Wei hong Xing, Chang-Ha Lee

Research output: Contribution to journalArticle

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Abstract

The adsorption behaviors of CO2 and CH4 on new siliceous zeolites JSR and NanJSR (n = 2, 8, 16) were simulated using the Grand Canonical Monte Carlo method. The adsorption isotherms of CO2 became higher with an increase in the Na+ number at a low pressure range (<150 kPa), whereas the isotherms showed a crossover with increasing pressure and the adsorption amount became smaller at a high pressure range (>850 kPa). With an increase in Na+ number, the pore volume decreased as the pore space was occupied by increasing Na+ ions. Additionally, two energy peaks on the interaction energy curves implied that CO2 was adsorbed on two active sites. On the other hand, the adsorption amount of CH4 decreased with an increase in the Na+ number and only one energy peak was observed. Adsorption isotherms were well fitted with the Langmuir and Freundlich equations up to 1000 kPa and the adsorption affinity of CO2 on Na16JSR zeolite was highest. The adsorption capacities of CO2 in the studied zeolites were up to 38 times higher than those of CH4. Diffusion constants of CO2 and CH4 decreased with an increase in the adsorbed amount and Na+ number. Considering the adsorbed amount, adsorption selectivity and affinity, zeolites JSR with a low Na+ number (JSR and Na2JSR) is a good candidate for a pressure swing adsorption in the separation of CO2/CH4 mixture whereas JSR zeolites with high Na+ ratios (Na16JSR and Na8JSR) may be a better selection for a vacuum swing adsorption.

Original languageEnglish
Pages (from-to)1065-1073
Number of pages9
JournalAdsorption
Volume22
Issue number8
DOIs
Publication statusPublished - 2016 Nov 1

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Zeolites
zeolites
Adsorption
adsorption
simulation
Adsorption isotherms
affinity
isotherms
porosity
Monte Carlo methods
Vacuum
Ions
Monte Carlo method
energy
low pressure
selectivity
vacuum

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Surfaces and Interfaces

Cite this

Chu, Xiao zhong ; Liu, Song song ; Zhou, Shou yong ; Zhao, Yi jiang ; Xing, Wei hong ; Lee, Chang-Ha. / Adsorption behaviors of CO2 and CH4 on zeolites JSR and NanJSR using the GCMC simulations. In: Adsorption. 2016 ; Vol. 22, No. 8. pp. 1065-1073.
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abstract = "The adsorption behaviors of CO2 and CH4 on new siliceous zeolites JSR and NanJSR (n = 2, 8, 16) were simulated using the Grand Canonical Monte Carlo method. The adsorption isotherms of CO2 became higher with an increase in the Na+ number at a low pressure range (<150 kPa), whereas the isotherms showed a crossover with increasing pressure and the adsorption amount became smaller at a high pressure range (>850 kPa). With an increase in Na+ number, the pore volume decreased as the pore space was occupied by increasing Na+ ions. Additionally, two energy peaks on the interaction energy curves implied that CO2 was adsorbed on two active sites. On the other hand, the adsorption amount of CH4 decreased with an increase in the Na+ number and only one energy peak was observed. Adsorption isotherms were well fitted with the Langmuir and Freundlich equations up to 1000 kPa and the adsorption affinity of CO2 on Na16JSR zeolite was highest. The adsorption capacities of CO2 in the studied zeolites were up to 38 times higher than those of CH4. Diffusion constants of CO2 and CH4 decreased with an increase in the adsorbed amount and Na+ number. Considering the adsorbed amount, adsorption selectivity and affinity, zeolites JSR with a low Na+ number (JSR and Na2JSR) is a good candidate for a pressure swing adsorption in the separation of CO2/CH4 mixture whereas JSR zeolites with high Na+ ratios (Na16JSR and Na8JSR) may be a better selection for a vacuum swing adsorption.",
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Adsorption behaviors of CO2 and CH4 on zeolites JSR and NanJSR using the GCMC simulations. / Chu, Xiao zhong; Liu, Song song; Zhou, Shou yong; Zhao, Yi jiang; Xing, Wei hong; Lee, Chang-Ha.

In: Adsorption, Vol. 22, No. 8, 01.11.2016, p. 1065-1073.

Research output: Contribution to journalArticle

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AU - Chu, Xiao zhong

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