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Efficient Theoretical Screening of Solid Sorbents for CO2 Capture Applications

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DOI: 10.4236/ijcce.2012.11001    6,829 Downloads   17,067 Views   Citations

ABSTRACT

By combining thermodynamic database mining with first principles density functional theory and phonon lattice dynamics calculations, a theoretical screening methodology to identify the most promising CO2 sorbent candidates from the vast array of possible solid materials has been proposed and validated. The ab initio thermodynamic technique has the advantage of allowing identification of thermodynamic properties of CO2 capture reactions without any experimental input beyond crystallographic structural information of the solid phases involved. For a given solid, the first step is to attempt to extract thermodynamic properties from thermodynamic databases and the available literatures. If the thermodynamic properties of the compound of interest are unknown, an ab initio thermodynamic approach is used to calculate them. These properties expressed conveniently as chemical potentials and heat of reactions, which obtained either from databases or from calculations, are further used for computing the thermodynamic reaction equilibrium properties of the CO2 absorption/desorption cycles. Only those solid materials for which lower capture energy costs are predicted at the desired process conditions are selected as CO2 sorbent candidates and are further considered for ex- perimental validations. Solid sorbents containing alkali and alkaline earth metals have been reported in several previous studies to be good candidates for CO2 sorbent applications due to their high CO2 absorption capacity at moderate work- ing temperatures. In addition to introducing our computational screening procedure, in this presentation we will sum- marize our results for solid systems composed by alkali and alkaline earth metal oxides, hydroxides, and carbonates/bicarbonates to validate our methodology. Additionally, applications of our computational method to mixed solid systems of Li2O with SiO2/ZrO2 with different mixing ratios, our preliminary results showed that increasing the Li2O/SiO2 ratio in lithium silicates increases their corresponding turnover temperatures for CO2 capture reactions. Overall these theoretical predictions are found to be in good agreement with available experimental findings.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

Y. Duan, D. Luebke and H. Henry Pennline, "Efficient Theoretical Screening of Solid Sorbents for CO2 Capture Applications," International Journal of Clean Coal and Energy, Vol. 1 No. 1, 2012, pp. 1-11. doi: 10.4236/ijcce.2012.11001.

References

[1] D. Aaron and C. Tsouris, “Separation of CO2 from Flue Gas: A Review,” Separation Science and Technology, Vol. 40, No. 1-3, 2005, pp. 321-348. doi:10.1081/SS-200042244
[2] M. R. Allen, D. J. Frame, C. Huntingford, C. D. Jones, J. A. Lowe, M. Meinshausen and N. Meinshausen, “Warm-ing Caused by Cumulative Carbon Emissions towards the Trillionth Tonne,” Nature, Vol. 458, No. 7242, 2009, pp. 1163-1166. doi:10.1038/nature08019
[3] R. S. Haszeldine, “Carbon Capture and Storage: How Green Can Black Be?” Science, Vol. 325, No. 5948, 2009, pp. 1647-1652. doi:10.1126/science.1172246
[4] Y. Duan, “Computational Screening of Solid Materials for CO2 Capture,” 2011. http://www.netl.doe.gov/publications/proceedings/11/co2cture/Posters/Poster-Duan-NETL-ComputationalScreening.pdf
[5] C. M. White, B. R. Strazisar, E. J. Granite, J. S. Hoffman and H. W. Pennline, “Separation and Capture of CO2 from Large Stationary Sources and Sequestration in Geo-logical Formations-Coalbeds and Deep Saline Aquifers,” Journal of the Air & Waste Management Association, Vol. 53, 2003, pp. 645-715.
[6] J. C. Abanades, E. J. Anthony, J. Wang and J. E. Oakey, “Fluidized Bed Combustion Systems Integrating CO2 Capture with CaO,” Environmental Science & Techno- logy, Vol. 39, No. 8, 2005, pp. 2861-2866. doi:10.1021/es0496221
[7] R. Siriwardane, J. Poston, K. Chaudhari, A. Zinn, T. Si-monyi and C. Robinson, “Chemical-Looping Combustion of Simulated Synthesis Gas Using Nickel Oxide Oxygen Carrier Supported on Bentonite,” Energy & Fuels, Vol. 21, No. 3, 2007, pp. 1582-1591. doi:10.1021/ef0604947
[8] R. V. Siriwardane and R. W. Stevens, “Novel Regener-able Magnesium Hydroxide Sorbents for CO2 Capture at Warm Gas Temperatures,” Industrial & Engineering Chemistry Research, Vol. 48, No. 4, 2009, pp. 2135-2141. doi:10.1021/ie8011598
[9] Y. Duan, “Electronic Structural and Phonon Properties of Lithium Zirconates and Their Capabilities of CO2 Capture: A First-Principle Density Functional Approach,” Journal of Renewable and Sustainable Energy, Vol. 3, No. 1, 2011, Article ID: 013102. doi:10.1063/1.3529427
[10] Y. Duan, “A First-Principles Density Functional Theory Study of the Electronic Structural and Thermodynamic Properties of M2ZrO3 and M2CO3 (M=Na, K) and Their Capabilities of CO2 Capture,” Journal of Renewable and Sustainable Energy, Vol. 4, No. 1, 2012, Article ID: 013109. doi:10.1063/1.3683519
[11] Y. Duan and K. Parlinski, “Density Functional Theory Study of the Structural, Electronic, Lattice Dynamical, and Thermodynamic Properties of Li4SiO4 and Its Capa-bility for CO2 Capture,” Physical Review B, Vol. 84, No. 10, 2011, Article ID: 104113. doi:10.1103/PhysRevB.84.104113
[12] Y. Duan and D. C. Sorescu, “Density Functional Theory Studies of the Structural, Electronic, and Phonon Proper-ties of Li2O and Li2CO3: Application to CO2 Capture Re-action,” Physical Review B, Vol. 79, No. 1, 2009, Article ID: 014301. doi:10.1103/PhysRevB.79.014301
[13] Y. Duan and D. C. Sorescu, “CO2 Capture Properties of Alkaline Earth Metal Oxides and Hydroxides: A Com-bined Density Functional Theory and Lattice Phonon Dynamics Study,” Journal of Chemical Physics, Vol. 133, No. 7, 2010, Article ID: 074508. doi:10.1063/1.3473043
[14] Y. Duan, B. Zhang, D. C. Sorescu and J. K. Johnson, “CO2 Capture Properties of M-C-O-H (M = Li, Na, K) Systems: A Combined Density Functional Theory and Lattice Phonon Dynamics Study,” Journal of Solid State Chemistry, Vol. 184, No. 2, 2011, pp. 304-311. doi:10.1016/j.jssc.2010.12.005
[15] B. Zhang, Y. Duan and J. K. Johnson, “First-Principles Density Functional Theory Study of CO2 Capture with Transition Metal Oxides and Hydroxides,” Journal of Chemical Physics, Vol. 136, No. 6, 2012, Article ID: 064516. doi:10.1063/1.3684901
[16] G. Kresse and J. Hafner, “Ab Initio Molecular-Dynamics for Liquid-Metals,” Physical Review B, Vol. 47, No. 1, 1993, pp. 558-561. doi:10.1103/PhysRevB.47.558
[17] G. Kresse and J. Furthmuller, “Efficient Iterative Sche- mes for Ab Initio Total-Energy Calculations Using a Plane- Wave Basis Set,” Physical Review B, Vol. 54, No. 16, 1996, pp. 11169-11186. doi:10.1103/PhysRevB.54.11169
[18] J. P. Perdew and Y. Wang, “Accurate and Simple Ana-lytic Representation of the Electron-Gas Correlation-En- ergy,” Physical Review B, Vol. 45, No. 23, 1992, pp. 13244-13249. doi:10.1103/PhysRevB.45.13244
[19] Y. Duan, “Electronic Properties and Stabilities of Bulk and Low-Index Surfaces of SnO in Comparison with SnO2: A First-Principle Density Functional Approach with an Empirical Correction of van der Waals Interac-tions,” Physical Review B, Vol. 77, No. 4, 2008, Article ID: 045332. doi:10.1103/PhysRevB.77.045332
[20] H. J. Monkhorst and J. D. Pack, “Special Points for Bril-louin-Zone Integrations,” Physical Review B, Vol. 13, No. 12, 1976, pp. 5188-5192. doi:10.1103/PhysRevB.13.5188
[21] K. Parlinski, “PHONON Software,” 2006. http://wolf.ifj.edu.pl/phonon/
[22] K. Parlinski, Z. Q. Li and Y. Kawazoe, “First-Principles Determination of the Soft Mode in Cubic ZrO2,” Physical Review Letters, Vol. 78, No. 21, 1997, pp. 4063-4066. doi:10.1103/PhysRevLett.78.4063
[23] National Energy Technilogy Laboratory, “Cost and Per-formance Baseline for Fossil Energy Plants,” 2007. http://www.netl.doe.gov/energy-analyses/baseline_studies. html
[24] J. D. Figueroa, T. Fout, S. Plasynski, H. McIlvried and R. D. Srivastava, “Advancesn in CO2 Capture Technology— The US Department of Energy’s Carbon Sequestration Program,” International Journal of Greenhouse Gas Con-trol, Vol. 2, No. 1, 2008, pp. 9-20. doi:10.1016/S1750-5836(07)00094-1
[25] Q. Wang, J. Luo, Z. Zhong and A. Borgna, “CO2 Capture by Solid Adsorbents and Their Applications: Current Status and New Trends,” Energy & Environmental Sci-ence, Vol. 4, No. 1, 2011, pp. 42-55.
[26] Software HSC Chemistry, “Pori: Outotec Research Oy,” 2006. www.outotec.com/hsc
[27] Factsage, www.factsage.com
[28] H. W. Pennline, J. S. Hoffman, M. L. Gray, R. V. Siri-wardane, D. J. Fauth and G. A. Richards, “NETL In-House Postcombustion Sorbent-Based Carbon Dioxide Capture Research,” Annual NETL CO2 Capture Technology for Existing Plants R&D Meeting, Pittsburgh, 24-26 March 2009.
[29] K. Essaki, K. Nakagawa, M. Kato and H. Uemoto, “CO2 Absorption by Lithium Silicate at Room Temperature,” Journal of Chemical Engineering of Japan, Vol. 37, No. 6, 2004, pp. 772-777. doi:10.1252/jcej.37.772
[30] M. Kato and K. Nakagawa, “New Series of Lithium Con-taining Complex Oxides, Lithium Silicates, for Applica-tion as a High Temperature CO2 Absorbent,” Journal of the Ceramic Society of Japan, Vol. 109, No. 11, 2001, pp. 911-914. doi:10.2109/jcersj.109.1275_911
[31] K. Nakagawa and T. Ohashi, “A Novel Method of CO2 Capture from High Temperature Gases,” Journal of the Electrochemical Society, Vol. 145, No. 4, 1998, pp. 1344- 1346. doi:10.1149/1.1838462
[32] K. Nakagawa and T. Ohashi, “A Reversible Change be-tween Lithium Zirconate and Zirconia in Molten Carbon-ate,” Electrochemistry, Vol. 67, No. 6, 1999, pp. 618-621.
[33] M. Olivares-Marin, T. C. Drage and M. M. Maroto-Valer, “Novel Lithium-Based Sorbents from Fly Ashes for CO2 Capture at High Temperatures,” International Journal of Greenhouse Gas Control, Vol. 4, No. 4, 2010, pp. 623- 629.
[34] R. Rodriguez-Mosqueda and H. Pfeiffer, “Thermokinetic Analysis of the CO2 Chemisorption on Li4SiO4 by Using Different Gas Flow Rates and Particle Sizes,” Journal of Physical Chemistry A, Vol. 114, No. 13, 2010, pp. 4535- 4541. doi:10.1021/jp911491t
[35] R. Xiong, J. Ida and Y. S. Lin, “Kinetics of Carbon Di-oxide Sorption on Potassium-Doped Lithium Zirconate,” Chemical Engineering Science, Vol. 58, No. 19, 2003, pp. 4377-4385. doi:10.1016/S0009-2509(03)00319-1
[36] A. Lopez-Ortiz, N. G. P. Rivera, A. R. Rojas and D. L. Gutierrez, “Novel Carbon Dioxide Solid Acceptors Using Sodium Containing Oxides,” Separation Science and Technology, Vol. 39, No. 15, 2004, pp. 3559-3572. doi:10.1081/SS-200036766

  
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