A first-principles density functional theory study of the electronic structural and thermodynamic properties of M 2ZrO 3 and M 2CO 3 (M = Na, K) and their capabilities for CO 2 capture

Journal of Renewable and Sustainable Energy

Volumn 4, Issue 1, 2012, Pages

  Duan, Yuhua ^a  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION/DESORPTION; EXPERIMENTAL MEASUREMENTS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FREE ENERGY CHANGE; FREQUENCY PEAK; HIGH FREQUENCY; HIGH TEMPERATURE; LATTICE PHONONS; OPTIMIZED STRUCTURES; PHONON DENSITY OF STATE; PHONON DISPERSIONS; PHONON PROPERTIES; POST-COMBUSTION; REACTION HEAT; SOLID SORBENTS; ZIRCONATES;

PHONONS; SODIUM; THERMODYNAMICS; ZIRCONIUM ALLOYS;

CARBON DIOXIDE;

EID: 84857826939     PISSN: 19417012     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3683519     Document Type: Conference Paper

References (50)

1. D. Aaron and C. Tsouris, Sep. Sci. Technol. 40, 321 (2005). 10.1081/SS-200042244
2. C. M. White, B. R. Strazisar, E. J. Granite, J. S. Hoffman, and H. W. Pennline, J. Air Waste Manage. Assoc. 53, 645 (2003).
3. R. S. Haszeldine, Science 325, 1647 (2009). 10.1126/science.1172246
4. J. D. Figueroa, T. Fout, S. Plasynski, H. McIlvried, and R. D. Srivastava, Int. J. Greenhouse Gas Control 2, 9 (2008). 10.1016/S1750-5836(07) 00094-1
5. H. Pfeiffer and P. Bosch, Chem. Mater. 17, 1704 (2005). 10.1021/cm047897+
6. E. Ochoa-Fernandez, H. K. Rusten, H. A. Jakobsen, M. Ronning, A. Holmen, and D. Chen, Catal. Today 106, 41 (2005). 10.1016/j.cattod.2005.07.146
7. Q. Wang, J. Luo, Z. Zhong, and A. Borgna, Energy Environ. Sci. 4, 42 (2011). 10.1039/c0ee00064g
8. G. Pannocchia, M. Puccini, M. Seggiani, and S. Vitolo, Ind. Eng. Chem. Res. 46, 6696 (2007). 10.1021/ie0616949
9. D. J. Fauth, E. A. Frommell, J. S. Hoffman, R. P. Reasbeck, and H. W. Pennline, Fuel Process. Technol. 86, 1503 (2005). 10.1016/j.fuproc.2005.01.012
10. J. Ida, R. T. Xiong, and Y. S. Lin, Sep. Purif. Technol. 36, 41 (2004). 10.1016/S1383-5866(03)00151-5
11. K. Essaki, K. Nakagawa, and M. Kato, J. Ceram. Soc. Jpn. 109, 829 (2001). 10.2109/jcersj.109.1274-829
12. K. Nakagawa and T. Ohashi, J. Electrochem. Soc. 145, 1344 (1998). 10.1149/1.1838462
13. B. N. Nair, R. P. Burwood, V. J. Goh, K. Nakagawa, and T. Yamaguchi, Prog. Mater. Sci. 54, 511 (2009). 10.1016/j.pmatsci.2009.01.002
14. Y. Duan, J. Renewable Sustainable Energy 3, 013102 (2011). 10.1063/1.3529427
15. A. Lopez-Ortiz, N. G. P. Rivera, A. R. Rojas, and D. L. Gutierrez, Sep. Sci. Technol. 39, 3559 (2004). 10.1081/SS-200036766
16. T. J. Zhao, E. Ochoa-Fernandez, M. Ronning, and D. Chen, Chem. Mater. 19, 3294 (2007). 10.1021/cm062732h
17. L. O. G. Hernandez, D. L. Gutierrez, V. Collins-Martinez, and A. L. Ortiz, J. New Mater. Electrochem. Syst. 11, 137 (2008).
18. I. Alcerreca-Corte, E. Fregoso-Israel, and H. Pfeiffer, J. Phys. Chem. C 112, 6520 (2008). 10.1021/jp710475g
19. A. Sandoval-Diaz and H. Pfeiffer, Rev. Mex. Fis. 54, 65 (2008).
20. E. Ochoa-Fernandez, T. J. Zhao, M. Ronning, and D. Chen, J. Environ. Eng. Asce 135, 397 (2009). 10.1061/(ASCE)EE.1943-7870.0000006
21. V. G. Velderrain, D. B. Jimenez, D. L. Gutierrez, D. D. Vigil, J. S. Gutierrez, A. L. Ortiz, and V. Collins-Martinez, J. New Mater. Electrochem. Syst. 13, 295 (2010).
22. M. Olivares-Marin, M. Castro-Diaz, T. C. Drage, and M. M. Maroto-Valer, Sep. Purif. Technol. 73, 415 (2010). 10.1016/j.seppur.2010.04.033
23. M. Y. Veliz-Enriquez, G. Gonzalez, and H. Pfeiffer, J. Solid State Chem. 180, 2485 (2007). 10.1016/j.jssc.2007.06.023
24. R. Xiong, J. Ida, and Y. S. Lin, Chem. Eng. Sci. 58, 4377 (2003). 10.1016/S0009-2509(03)00319-1
25. Y. Duan, D. C. Sorescu, and D. Luebke, in 28th Annual International Pittsburgh Coal Conference, Pittsburgh, 12-15 September 2011.
26. Y. Duan and K. Parlinski, Phys. Rev. B 84, 104113 (2011). 10.1103/PhysRevB.84.104113
27. Y. Duan and D. C. Sorescu, Phys. Rev. B 79, 014301 (2009). 10.1103/PhysRevB.79.014301
28. Y. Duan and D. C. Sorescu, J. Chem. Phys. 133, 074508 (2010). 10.1063/1.3473043
29. Y. Duan, B. Zhang, D. C. Sorescu, and J. K. Johnson, J. Solid State Chem. 184, 304 (2011). 10.1016/j.jssc.2010.12.005
30. S. Cristol, J. F. Paul, E. Payen, D. Bougeard, S. Clemendot, and F. Hutschka, J. Phys. Chem. B 106, 5659 (2002). 10.1021/jp0134603
31. J. H. Wang and M. Liu, J. Power Sources 176, 23 (2008). 10.1016/j.jpowsour.2007.10.025
32. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
33. G. Kresse and J. Furthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
34. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
35. Y. Duan, Phys. Rev. B 77, 045332 (2008). 10.1103/PhysRevB.77.045332
36. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
37. C. J. Bradley and A. P. Cracknell, The Mathematical Theory of Symmetry in Solids (Clarendon, Oxford, 1972).
38. K. Parlinski, Software PHONON (2006); http://wolf.ifj.edu.pl/phonon/
39. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997). 10.1103/PhysRevLett.78.4063
40. T. J. Bastow, M. E. Hobday, M. E. Smith, and H. J. Whitfield, Solid State Nucl. Magn. Reson. 3, 49 (1994). 10.1016/0926-2040(94)90023-X
41. B. M. Gatehouse and D. J. Lloyd, J. Chem. Soc. D: Chem. Commun. 1969, 727. 10.1039/c29690000727
42. B. M. Gatehouse and D. J. Lloyd, J. Solid State Chem. 2, 410 (1970). 10.1016/0022-4596(70)90099-X
43. G. Lang, Z. Anorg. Allg. Chem. 276, 77 (1954). 10.1002/(ISSN)1521-3749
44. G. Lang, Z. Anorg. Allg. Chem. 348, 246 (1966). 10.1002/(ISSN)1521-3749
45. M. Dusek, G. Chapuis, M. Meyer, and V. Petricek, Acta Crystallogr., Sec. B: Struct. Sci. 59, 337 (2003). 10.1107/S0108768103009017
46. Y. Idemoto, J. W. Richardson, N. Koura, S. Kohara, and C. K. Loong, J. Phys. Chem. Solids 59, 363 (1998). 10.1016/S0022-3697(97)00209-6
47. I. P. Swainson, M. T. Dove, and M. J. Harris, J. Phys.: Condens. Matter 7, 4395 (1995). 10.1088/0953-8984/7/23/010
48. HSC Chemistry software 6.1, Pori: Outotec Research Oy, www.outotec.com/hsc (2006).
49. DOE-NETL, Cost and performance baseline for fossil energy plants., Volume 1: Bituminous coal and natural gas to electricty final report, www.netl.doe.gov/energy-analyses/baseline-studies.html (2007).
50. G. T. Rochelle, Science 325, 1652 (2009). 10.1126/science.1176731