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

doi:10.1021/jp4113969

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

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60 Scopus citations

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 language	English (US)
Pages (from-to)	6744-6751
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	118
Issue number	13
DOIs	https://doi.org/10.1021/jp4113969
State	Published - Apr 3 2014

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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

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.",

author = "Yang Liu and Jing Liu and Jerry Lin and Ming Chang",

year = "2014",

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doi = "10.1021/jp4113969",

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AU - Liu, Yang

AU - Liu, Jing

AU - Lin, Jerry

AU - Chang, Ming

PY - 2014/4/3

Y1 - 2014/4/3

N2 - 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.

AB - 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.

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

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