Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3·1.5H2O

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By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO2 absorption/desorption reactions with dehydrated potassium carbonates through K2CO3·1.5H2O + CO2 = 2KHCO3 + 0.5H2O(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 K2CO3·1.5H2O can only be applied for postcombustion CO2 capture technology at temperatures lower than its phase transition temperature, which depends on the CO2 pressure and the steam pressure with the best range being PH2O ≤ 1.0 bar. Above the phase transition temperature, ... continued below

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Duan, Yuhua; Luebkes, David R.; Pennline, Henry W.; Li, Bingyun Li; Janik, Michael J. & Halley, Woods January 1, 2012.

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By combining density functional theory and lattice phonon dynamics, the thermodynamic properties of CO2 absorption/desorption reactions with dehydrated potassium carbonates through K2CO3·1.5H2O + CO2 = 2KHCO3 + 0.5H2O(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 K2CO3·1.5H2O can only be applied for postcombustion CO2 capture technology at temperatures lower than its phase transition temperature, which depends on the CO2 pressure and the steam pressure with the best range being PH2O ≤ 1.0 bar. Above the phase transition temperature, the sorbent will be regenerated into anhydrous K2CO3. If the steam pressure PH2O is much greater than 1.0 bar, it is possible to use the K2CO3·1.5H2O sorbent for precombustion CO2 capture technology. Compared to anhydrous K2CO3, K2CO3·1.5H2O requires less energy for regeneration.

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  • Journal Name: The Journal of Physical Chemistry

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  • Report No.: NETL-PUB-358
  • Office of Scientific & Technical Information Report Number: 1051615
  • Archival Resource Key: ark:/67531/metadc828606

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  • January 1, 2012

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  • May 19, 2016, 9:45 a.m.

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  • June 8, 2016, 12:27 p.m.

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Duan, Yuhua; Luebkes, David R.; Pennline, Henry W.; Li, Bingyun Li; Janik, Michael J. & Halley, Woods. Ab Initio Thermodynamic Study of the CO2 Capture Properties of Potassium Carbonate Sesquihydrate, K2CO3·1.5H2O, article, January 1, 2012; United States. (digital.library.unt.edu/ark:/67531/metadc828606/: accessed October 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.