DFT study of CO42- and CO52- relevant to oxygen reduction with the presence of molten carbonate in solid oxide fuel cells

Computational and Theoretical Chemistry

Volumn 999, Issue , 2012, Pages 179-183

  Qin, Changyong ^a   Gladney, Arianna ^a  

^a BENEDICT COLLEGE   (United States)

Author keywords

Ab initio calculation; Density functional theory; Fuel cell; Molten carbonate; Oxygen reduction; Solid oxide fuel cell

Indexed keywords

EID: 84869087159     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.08.036     Document Type: Article

References (37)

1. Minh N.Q. Solid oxide fuel cell technology-features and applications. Solid State Ionics 2004, 174:271-277.
2. Singhal S.C. Solid oxide fuel cells for stationary, mobile, and military applications. Solid State Ionics 2002, 152:405-410.
3. Minh N.Q., Takahashi T. Science and Technology of Ceramic Fuel Cells 1995, Elsevier Science, Amsterdam.
4. Singhal S.C., Kendall K. High-Temperature Solid Oxide Fuels: Fundamentals, Design and Applications 2003, Elsevier Science, Amsterdam.
5. Huang K., Goodenough J.B. Solid Oxide Fuel Cell Technology: Principles, Performance and Operations 2009, Woodhead Publishing Ltd., Cambridge, UK.
6. Adler S.B. Factors governing oxygen reduction in solid oxide fuel cell cathodes. Chem. Rev. 2004, 104:4791-4843.
7. Antolini E. The stability of molten carbonate fuel cell electrodes: a review of recent improvements. Appl. Energy 2011, 88:4274-4293.
8. McPhail S.J. Status and challenges of molten carbonate fuel cells, advances in science and technology. Adv. Sci. Technol. 2010, 72:283-290.
9. McPhail S.J., Aarva A., Deviano H., Bove R., Moreno A. SOFC and MCFC: commonalities and opportunities for integrated research. Int. J. Hydrogen Energy 2011, 36:10337-10345.
10. Xia C., Li Y., Tian Y., Liu Q., Zhao Y., Jia L., Li Y. A high performance composite ionic conducting electrolyte for intermediate temperature fuel cell and evidence for ternary ionic conduction. J. Power Sources 2009, 188:156-162.
11. Xia C., Li Y., Tian Y., Liu Q., Zhao Y., Jia L., Li Y. Intermediate temperature fuel cell with a doped ceriacarbonate composite electrolyte. J. Power Sources 2010, 195:3149-3154.
12. Li X., Xu N., Zhang L., Huang K. Combining proton conductor BZY with carbonate: promoted densification and enhanced proton conductivity. Electrochem. Commun. 2011, 13:694-697.
13. Zhang L., Li X., Wang S., Romito K.G., Huang K. High conductivity mixed oxide-ion and carbonate-ion conductors supported by a prefacricated porous solid oxide matrix. Electrochem. Commun. 2011, 13:554-557.
14. Zhu B., Liu X., Schober T. Novel hybrid conductors based on doped ceria and BCY20 for ITSOFC applications. Electrochem. Commun. 2004, 6:378-383.
15. 3 nanocomposite electrolyte for low-temperature SOFCs. Electrochem. Commun. 2008, 10:1617-1620.
16. Raza R., Wang X., Ma Y., Liu X., Zhu B. Improved ceria-carbonate composite electrolytes. Int. J. Hydrogen Energy 2010, 35:2684-2688.
17. 3 oxide based two phase nanocomposite electrolyte. J. Fuel Cell Sci. Technol. 2011, 8:410121-410125.
18. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785-789.
19. Becke A.D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38:3098-3100.
20. McLean A.D., Chandler G.S. Contracted Gaussian-basis sets for molecular calculations. I. 2nd row atoms, Z=11-18. J. Chem. Phys. 1980, 72:5639-5648.
21. Raghavachari K., Binkley J.S., Seeger R., Pople J.A. Self-consistent molecular orbital methods. 20. Basis set for correlated wave-functions. J. Chem. Phys. 1980, 72:650-654.
22. Clark T., Chandrasekhar J., Spitznagel G.W., Schleyer P.v.R. Efficient diffuse function-augmented basis-sets for anion calculations. III. The 3-21+G basis set for 1st-row elements, Li-F. J. Comput. Chem. 1983, 4:294-301.
23. J. Cizek, Advances in Chemical Physics, in: P.C. Hariharan, (Ed.), vol. 14, Wiley Interscience, New York, 1969, p. 35.
24. Purvis G.D., Bartlett R.J. A full coupled-cluster singles and doubles model - the inclusion of disconnected triples. J. Chem. Phys. 1982, 76:1910-1918.
25. Scuseria G.E., Janssen C.L., Schaefer H.F. An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations. J. Chem. Phys. 1988, 89:7382-7387.
26. Scuseria G.E., Schaefer H.F. Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration-interaction (QCISD)?. J. Chem. Phys. 1989, 90:3700-3703.
27. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels,. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian, Inc., Wallingford CT, 2009.
28. 2v isomer of carbon tetraoxide. Chem. Phys. Lett. 2007, 440:105-109.
29. Cacace F., de Petris G., Rosi M., Troiani A. Carbon tetraoxide: theoretically predicted and experimentally detected. Angew. Chem. Int. Ed. 2003, 42:2985-2990.
30. Kaiser R.I., Mebel A.M. On the formation of higher carbon oxides in extreme environment. Chem. Phys. Lett. 2008, 465:1-9.
31. O2:dO-O=1.206Å, νO-O=1641cm-1;O2-:dO-O=1.352Å, νO-O=1186cm-1;O22-:dO-O=1.626Å, νO-O=648cm-1; CO2:dC-O=1.160Å QC=+0.50e,QO=-0.25e;CO32-:dC-O=1.309Å, QC=+0.19e, QO=-0.73e; All values were calculated at the B3LYP/6-311G(d) level.
32. 3 in solid oxide fuel cells. Angew. Chem. Int. Ed. 2007, 46:7214-7219.
33. Peelen W.H.A., Hemmes K., de Wit J.H.W. Comparative study on the oxygen dissolution behaviour in 62/38 mol% Li/K and 52/48mol% Li/Na carbonate. J. Electroanal. Chem. 1999, 470:39-45.
34. 3 electrolyte containing Ba and Ca additives. J. Mol. Liq. 2006, 129:133-137.
35. 3 (RE=La, Gd) additions in molten carbonate electrolytes for MCFC. J. Mol. Liq. 2008, 138:102-107.
36. 3 carbonate melt. J. Mol. Liq. 2009, 146:39-43.
37. Chen L., Lin C., Zuo J., Song L., Huang C. First spectroscopic observation of peroxocarbonate/peroxodicarbonate in molten carbonate. J. Phys. Chem. B 2004, 108:7553-7556.