Effects of water vapor and trace gas impurities in flue gas on CO 2/N2 separation using ZIF-68

Yang Liu, Jing Liu, Jerry Lin, Ming Chang

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

Understanding the effects of the presence of water vapor and other gas impurities (such as SO2 and O2) in flue gas on sorbent performance is critical to properly evaluate the use of metal organic frameworks for realistic postcombustion CO2 capture. Grand canonical Monte Carlo calculations were performed to investigate the effects of H2O, O2, and SO2 on CO2 adsorption and CO 2/N2 separation using ZIF-68. The mechanisms of these effects were also investigated by density functional theory calculations. The presence of H2O affects the CO2 adsorption on ZIF-68 in two opposite ways: the negative effect of competitive adsorption of the impurity gases on the adsorption sites over CO2, and the positive effects of formation of new adsorption sites for CO2. The presence of H 2O reduces the CO2 adsorption ability but increases the CO2/N2 separation factor. SO2 is found to be strongly adsorbed in the pores of ZIF-68 and considered as an adverse factor for CO2 adsorption and CO2/N2 separation. The presence of O2 has a negligible effect on CO2 adsorption on ZIF-68.

Original languageEnglish (US)
Pages (from-to)6744-6751
Number of pages8
JournalJournal of Physical Chemistry C
Volume118
Issue number13
DOIs
StatePublished - Apr 3 2014

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flue gases
Steam
Carbon Monoxide
Flue gases
Water vapor
water vapor
Gases
Impurities
Adsorption
impurities
adsorption
gases
sorbents
Sorbents
Density functional theory
Metals
density functional theory
porosity

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Effects of water vapor and trace gas impurities in flue gas on CO 2/N2 separation using ZIF-68. / Liu, Yang; Liu, Jing; Lin, Jerry; Chang, Ming.

In: Journal of Physical Chemistry C, Vol. 118, No. 13, 03.04.2014, p. 6744-6751.

Research output: Contribution to journalArticle

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