Electronic structural and electrochemical properties of lithium zirconates and their capabilities of CO2 capture: A first-principles density-functional theory and phonon dynamics approach

Journal of Renewable and Sustainable Energy

Volumn 3, Issue 1, 2011, Pages

  Duan, Yuhua ^a  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION/DESORPTION; BAND GAPS; BULK MODULUS; CATHODE MATERIALS; COHESIVE ENERGIES; DENSITY OF STATE; ENERGY DENSITY; EXPERIMENTAL MEASUREMENTS; FIRST-PRINCIPLES; HALF CYCLE; HEAT OF REACTION; LI INTERCALATION; LITHIUM CARBONATES; MONOCLINIC PHASE; OPTIMIZED STRUCTURES; PHONON DISPERSIONS; PHONON DYNAMICS; PHONON PROPERTIES; SOFT MODES; SOLID SORBENTS; ZIRCONATES;

CATHODES; DENSITY FUNCTIONAL THEORY; ELECTROCHEMICAL PROPERTIES; ELECTROCHEMISTRY; PHONONS; SORBENTS; SORPTION; THERMODYNAMIC PROPERTIES; TIME VARYING SYSTEMS; WAVE FUNCTIONS; ZIRCONIA; ZIRCONIUM; ZIRCONIUM ALLOYS;

LITHIUM;

EID: 79952502190     PISSN: 19417012     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3529427     Document Type: Article

References (74)

1. M. Zocchi, I. N. Sora, L. E. Depero, and R. S. Roth, J. Solid State Chem. 0022-4596 104, 391 (1993). 10.1006/jssc.1993.1174
2. Z. K. Heiba and K. El-Sayed, J. Appl. Crystallogr. 0021-8898 35, 634 (2002). 10.1107/S0021889802011214
3. D. Cruz, H. Pfeiffer, and S. Bulbulian, Solid State Sci. 1293-2558 8, 470 (2006). 10.1016/j.solidstatesciences.2006.01.003
4. H. Pfeiffer and P. Bosch, Chem. Mater. 0897-4756 17, 1704 (2005). 10.1021/cm047897+ (Pubitemid 40608882)
5. H. Kleykamp, Thermochim. Acta 0040-6031 237, 1 (1994). 10.1016/0040-6031(94)85178-6
6. H. Pfeiffer and K. M. Knowles, J. Eur. Ceram. Soc. 0955-2219 24, 2433 (2004). 10.1016/S0955-2219(03)00630-7 (Pubitemid 38256755)
7. M. C. Billone, J. Nucl. Mater. 0022-3115 233-237, 1462 (1996). 10.1016/S0022-3115(96)00254-1
8. L. Montanaro, A. Negro, and J. P. Lecompte, J. Mater. Sci. 0022-2461 30, 4335 (1995). 10.1007/BF00361513
9. T. L. Szabo and P. A. Lewin, J. Ultrasound Med. 0278-4297 26, 283 (2007).
10. D. Aaron and C. Tsouris, Sep. Sci. Technol. 0149-6395 40, 321 (2005). 10.1081/SS-200042244 (Pubitemid 40250870)
11. C. M. White, B. R. Strazisar, E. J. Granite, J. S. Hoffman, and H. W. Pennline, J. Air Waste Manage. Assoc. 1047-3289 53, 645 (2003).
12. R. S. Haszeldine, Science 0036-8075 325, 1647 (2009). 10.1126/science.1172246
13. E. Ochoa-Fernandez, H. K. Rusten, H. A. Jakobsen, M. Ronning, A. Holmen, and D. Chen, Catal. Today 0920-5861 106, 41 (2005). 10.1016/j.cattod.2005.07.146
14. G. Pannocchia, M. Puccini, M. Seggiani, and S. Vitolo, Ind. Eng. Chem. Res. 0888-5885 46, 6696 (2007). 10.1021/ie0616949 (Pubitemid 350013710)
15. K. Nakagawa and T. Ohashi, J. Electrochem. Soc. 0013-4651 145, 1344 (1998). 10.1149/1.1838462
16. K. Nakagawa and T. Ohashi, Electrochemistry (Tokyo, Jpn.) 1344-3542 67, 618 (1999).
17. K. Essaki, K. Nakagawa, and M. Kato, J. Ceram. Soc. Jpn. 0914-5400 109, 829 (2001).
18. K. Essaki, K. Nakagawa, M. Kato, and H. Uemoto, J. Chem. Eng. Jpn. 0021-9592 37, 772 (2004). 10.1252/jcej.37.772 (Pubitemid 39102826)
19. K. Essaki, M. Kato, and H. Uemoto, J. Mater. Sci. 0022-2461 40, 5017 (2005). 10.1007/s10853-005-1812-3 (Pubitemid 41374543)
20. K. Essaki, M. Kato, and K. Nakagawa, J. Ceram. Soc. Jpn. 0914-5400 114, 739 (2006). 10.2109/jcersj.114.739 (Pubitemid 44329952)
21. D. J. Fauth, E. A. Frommell, J. S. Hoffman, R. P. Reasbeck, and H. W. Pennline, Fuel Process. Technol. 0378-3820 86, 1503 (2005). 10.1016/j.fuproc. 2005.01.012
22. J. Ida and Y. S. Lin, Environ. Sci. Technol. 0013-936X 37, 1999 (2003). 10.1021/es0259032 (Pubitemid 36534779)
23. J. Ida, R. T. Xiong, and Y. S. Lin, Sep. Purif. Technol. 1383-5866 36, 41 (2004). 10.1016/S1383-5866(03)00151-5
24. E. Ochoa-Fernández, M. Ronning, T. Grande, and D. Chen, Chem. Mater. 0897-4756 18, 1383 (2006). 10.1021/cm052075d
25. H. Pfeiffer, E. Lima, and P. Bosch, Chem. Mater. 0897-4756 18, 2642 (2006). 10.1021/cm0600935 (Pubitemid 43864971)
26. H. Pfeiffer, C. Vazquez, V. H. Lara, and P. Bosch, Chem. Mater. 0897-4756 19, 922 (2007). 10.1021/cm0623965 (Pubitemid 46408964)
27. H. K. Rusten, E. Ochoa-Fernandez, D. Chen, and H. A. Jakobsen, Ind. Eng. Chem. Res. 0888-5885 46, 4435 (2007). 10.1021/ie061525o (Pubitemid 47143285)
28. Y. J. Wang, L. Qi, and W. J. Jiang, Chin. J. Inorg. Chem. 1001-4861 22, 1118 (2006).
29. T. J. Zhao, E. Ochoa-Fernandez, M. Ronning, and D. Chen, Chem. Mater. 0897-4756 19, 3294 (2007). 10.1021/cm062732h (Pubitemid 47150376)
30. R. Xiong, J. Ida, and Y. S. Lin, Chem. Eng. Sci. 0009-2509 58, 4377 (2003). 10.1016/S0009-2509(03)00319-1 (Pubitemid 37245354)
31. H. Kawamura, T. Yamaguchi, B. N. Nair, K. Nakagawa, and S. Nakao, J. Chem. Eng. Jpn. 0021-9592 38, 322 (2005). 10.1252/jcej.38.322
32. M. Y. Veliz-Enriquez, G. Gonzalez, and H. Pfeiffer, J. Solid State Chem. 0022-4596 180, 2485 (2007). 10.1016/j.jssc.2007.06.023 (Pubitemid 47364800)
33. E. Ochoa-Fernández, M. Ronning, T. Grande, and D. Chen, Chem. Mater. 0897-4756 18, 6037 (2006). 10.1021/cm061515d (Pubitemid 46084786)
34. E. Ochoa-Fernández, M. Ronning, X. Yu, T. Grande, and D. Chen, Ind. Eng. Chem. Res. 0888-5885 47, 434 (2008). 10.1021/ie0705150 (Pubitemid 351204965)
35. E. Ochoa-Fernandez, T. J. Zhao, M. Ronning, and D. Chen, J. Environ. Eng. 0733-9372 135, 397 (2009). 10.1061/(ASCE)EE.1943-7870.0000006
36. A. Iwan, H. Stephenson, W. C. Ketchie, and A. A. Lapkin, Chem. Eng. J. (Lausanne) 1385-8947 146, 249 (2009).
37. J. K. Dewhurst and J. E. Lowther, Phys. Rev. B 0556-2805 57, 741 (1998). 10.1103/PhysRevB.57.741
38. J. E. Lowther, J. K. Dewhurst, J. M. Leger, and J. Haines, Phys. Rev. B 0556-2805 60, 14485 (1999). 10.1103/PhysRevB.60.14485
39. G. Jomard, T. Petit, A. Pasturel, L. Magaud, G. Kresse, and J. Hafner, Phys. Rev. B 0556-2805 59, 4044 (1999). 10.1103/PhysRevB.59.4044
40. Y. Duan and D. C. Sorescu, Phys. Rev. B 0556-2805 79, 014301 (2009). 10.1103/PhysRevB.79.014301
41. G. Kresse and J. Hafner, Phys. Rev. B 0556-2805 47, 558 (1993). 10.1103/PhysRevB.47.558
42. G. Kresse and J. Furthmuller, Phys. Rev. B 0556-2805 54, 11169 (1996). 10.1103/PhysRevB.54.11169
43. Y. Duan, Phys. Rev. B 0556-2805 77, 045332 (2008). 10.1103/PhysRevB.77. 045332
44. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 0556-2805 13, 5188 (1976). 10.1103/PhysRevB.13.5188
45. C. J. Bradley and A. P. Cracknell, The Mathematical Theory of Symmetry in Solids (Clarendon, Oxford, 1972).
46. S. Cristol, J. F. Paul, E. Payen, D. Bougeard, S. Clemendot, and F. Hutschka, J. Phys. Chem. B 1089-5647 106, 5659 (2002). 10.1021/jp0134603 (Pubitemid 35281872)
47. J. H. Wang and M. Liu, J. Power Sources 0378-7753 176, 23 (2008). 10.1016/j.jpowsour.2007.10.025 (Pubitemid 350296632)
48. Y. Duan, Seventh Annual Conference on Carbon Capture and Sequestration, Pittsburgh, 2008.
49. 2 capture properties of M-C-O-H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study.," J. Solid State Chem. 0022-4596 (in press), doi:10.1016/j.jssc.2010.12.005
50. R. G. Mortimer, Physical Chemistry (Academic, New York, 2000).
51. F. Gygi and G. Galli, Phys. Rev. B 0556-2805 52, R2229 (1995). 10.1103/PhysRevB.52.R2229
52. M. W. J. Chase, J. Phys. Chem. Ref. Data Monogr. 1063-0651 9, 1 (1998).
53. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 0031-9007 59, 2662 (1987). 10.1103/PhysRevLett.59.2662
54. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 0034-6861 73, 515 (2001). 10.1103/RevModPhys.73.515
55. W. Frank, C. Elsasser, and M. Fahnle, Phys. Rev. Lett. 0031-9007 74, 1791 (1995). 10.1103/PhysRevLett.74.1791
56. K. Kunc and R. M. Martin, Phys. Rev. Lett. 0031-9007 48, 406 (1982). 10.1103/PhysRevLett.48.406
57. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 0031-9007 78, 4063 (1997). 10.1103/PhysRevLett.78.4063
58. K. Parlinski, Software PHONON, 2006.
59. Y. Duan and D. C. Sorescu, J. Chem. Phys. 0021-9606 133, 074508 (2010). 10.1063/1.3473043
60. I. Abrahams, P. Lightfoot, and P. G. Bruce, J. Solid State Chem. 0022-4596 104, 397 (1993). 10.1006/jssc.1993.1175
61. X. S. Yin, X. L. He, J. Peng, Q. H. Zhang, and J. G. Yu, Chin. J. Inorg. Chem. 1001-4861 25, 1221 (2009).
62. G. P. Wyers and E. H. P. Cordfunke, J. Nucl. Mater. 0022-3115 168, 24 (1989). 10.1016/0022-3115(89)90560-6
63. P. Bouvier, E. Djurado, G. Lucazeau, and T. Le Bihan, Phys. Rev. B 0556-2805 62, 8731 (2000). 10.1103/PhysRevB.62.8731 (Pubitemid 32367336)
64. M. Winterer, R. Delaplane, and R. McGreevy, J. Appl. Crystallogr. 0021-8898 35, 434 (2002). 10.1107/S0021889802006829
65. F. Birch, Phys. Rev. 0031-899X 71, 809 (1947). 10.1103/PhysRev.71.809
66. F. D. Murnaghan, Am. J. Math. 0002-9327 59, 235 (1937). 10.2307/2371405
67. H. Öztürk and M. Durandurdu, Phys. Rev. B 0556-2805 79, 134111 (2009). 10.1103/PhysRevB.79.134111
68. P. Larsson, R. Ahuia, A. Nyten, and J. O. Thomas, Electrochem. Commun. 1388-2481 8, 797 (2006). 10.1016/j.elecom.2006.03.012
69. M. E. Arroyo-de Dompablo, M. Armand, J. M. Tarascon, and U. Amador, Electrochem. Commun. 1388-2481 8, 1292 (2006). 10.1016/j.elecom.2006.06.003 (Pubitemid 44149204)
70. F. Zhou, M. Cococcioni, C. A. Marianetti, D. Morgan, and G. Cedar, Phys. Rev. B 0556-2805 70, 235121 (2004). 10.1103/PhysRevB.70.235121 (Pubitemid 40270738)
71. M. Sternik and K. Parlinski, J. Chem. Phys. 0021-9606 123, 204708 (2005). 10.1063/1.2124708 (Pubitemid 41721298)
72. HSC CHEMISTRY software 6.1, Pori: Outotec Research Oy, Pori, Finland, www.outotec.com/hsc, 2006.
73. DOE-NETL, " Cost and performance baseline for fossil energy plants.," Vol. 1: Bituminous Coal and Natural Gas to Electricity Final Report, http://www.netl.doe.gov/energy-analyses/baseline-studies.html, 2007.
74. Y. Zou and A. Petric, J. Phys. Chem. Solids 0022-3697 55, 493 (1994). 10.1016/0022-3697(94)90154-6