Ab initio thermodynamic study of the CO 2 capture properties of potassium carbonate sesquihydrate, K 2CO 3·1.5H 2O

Yuhua Duan; David R. Luebke; Henry W. Pennline; Bingyun Li; Michael J. Janik; J. Woods Halley

doi:10.1021/jp303844t

Ab initio thermodynamic study of the CO ₂ capture properties of potassium carbonate sesquihydrate, K ₂CO ₃·1.5H ₂O

Yuhua Duan, David R. Luebke, Henry W. Pennline, Bingyun Li, Michael J. Janik, J. Woods Halley

Physics and Astronomy (Twin Cities)

Research output: Contribution to journal › Article › peer-review

48 Scopus citations

Abstract

By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO ₂ absorption/desorption reactions with dehydrated potassium carbonates through K ₂CO ₃·1. 5H ₂O + CO ₂ = 2KHCO ₃ + 0.5H ₂O(g) are analyzed. The energy change and the chemical potential of this reaction have been calculated and used to evaluate its thermodynamic properties and phase transitions. The results indicate that the K ₂CO ₃·1. 5H ₂O can only be applied for postcombustion CO ₂ capture technology at temperatures lower than its phase transition temperature, which depends on the CO ₂ pressure and the steam pressure with the best range being P _H2 _O ≥ 1.0 bar. Above the phase transition temperature, the sorbent will be regenerated into anhydrous K ₂CO ₃. If the steam pressure P _H2 _O is much greater than 1.0 bar, it is possible to use the K ₂CO ₃·1. 5H ₂O sorbent for precombustion CO ₂ capture technology. Compared to anhydrous K ₂CO ₃, K ₂CO ₃·1.5H ₂O requires less energy for regeneration.

Original language	English (US)
Pages (from-to)	14461-14470
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	27
DOIs	https://doi.org/10.1021/jp303844t
State	Published - Jul 12 2012

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@article{b11fef8a3ca048c4837b61d8dd8d05ec,

title = "Ab initio thermodynamic study of the CO 2 capture properties of potassium carbonate sesquihydrate, K 2CO 3·1.5H 2O",

abstract = "By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO 2 absorption/desorption reactions with dehydrated potassium carbonates through K 2CO 3·1. 5H 2O + CO 2 = 2KHCO 3 + 0.5H 2O(g) are analyzed. The energy change and the chemical potential of this reaction have been calculated and used to evaluate its thermodynamic properties and phase transitions. The results indicate that the K 2CO 3·1. 5H 2O can only be applied for postcombustion CO 2 capture technology at temperatures lower than its phase transition temperature, which depends on the CO 2 pressure and the steam pressure with the best range being P H2 O ≥ 1.0 bar. Above the phase transition temperature, the sorbent will be regenerated into anhydrous K 2CO 3. If the steam pressure P H2 O is much greater than 1.0 bar, it is possible to use the K 2CO 3·1. 5H 2O sorbent for precombustion CO 2 capture technology. Compared to anhydrous K 2CO 3, K 2CO 3·1.5H 2O requires less energy for regeneration.",

author = "Yuhua Duan and Luebke, {David R.} and Pennline, {Henry W.} and Bingyun Li and Janik, {Michael J.} and Halley, {J. Woods}",

year = "2012",

month = jul,

day = "12",

doi = "10.1021/jp303844t",

language = "English (US)",

volume = "116",

pages = "14461--14470",

journal = "Journal of Physical Chemistry C",

issn = "1932-7447",

publisher = "American Chemical Society",

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T1 - Ab initio thermodynamic study of the CO 2 capture properties of potassium carbonate sesquihydrate, K 2CO 3·1.5H 2O

AU - Duan, Yuhua

AU - Luebke, David R.

AU - Pennline, Henry W.

AU - Li, Bingyun

AU - Janik, Michael J.

AU - Halley, J. Woods

PY - 2012/7/12

Y1 - 2012/7/12

N2 - By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO 2 absorption/desorption reactions with dehydrated potassium carbonates through K 2CO 3·1. 5H 2O + CO 2 = 2KHCO 3 + 0.5H 2O(g) are analyzed. The energy change and the chemical potential of this reaction have been calculated and used to evaluate its thermodynamic properties and phase transitions. The results indicate that the K 2CO 3·1. 5H 2O can only be applied for postcombustion CO 2 capture technology at temperatures lower than its phase transition temperature, which depends on the CO 2 pressure and the steam pressure with the best range being P H2 O ≥ 1.0 bar. Above the phase transition temperature, the sorbent will be regenerated into anhydrous K 2CO 3. If the steam pressure P H2 O is much greater than 1.0 bar, it is possible to use the K 2CO 3·1. 5H 2O sorbent for precombustion CO 2 capture technology. Compared to anhydrous K 2CO 3, K 2CO 3·1.5H 2O requires less energy for regeneration.

AB - By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO 2 absorption/desorption reactions with dehydrated potassium carbonates through K 2CO 3·1. 5H 2O + CO 2 = 2KHCO 3 + 0.5H 2O(g) are analyzed. The energy change and the chemical potential of this reaction have been calculated and used to evaluate its thermodynamic properties and phase transitions. The results indicate that the K 2CO 3·1. 5H 2O can only be applied for postcombustion CO 2 capture technology at temperatures lower than its phase transition temperature, which depends on the CO 2 pressure and the steam pressure with the best range being P H2 O ≥ 1.0 bar. Above the phase transition temperature, the sorbent will be regenerated into anhydrous K 2CO 3. If the steam pressure P H2 O is much greater than 1.0 bar, it is possible to use the K 2CO 3·1. 5H 2O sorbent for precombustion CO 2 capture technology. Compared to anhydrous K 2CO 3, K 2CO 3·1.5H 2O requires less energy for regeneration.

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