Microstructural modeling for prediction of transport properties and electrochemical performance in SOFC composite electrodes

Chemical Engineering Science

Volumn 101, Issue , 2013, Pages 175-190

  Bertei, A ^a   Nucci, B ^a   Nicolella, C ^a  

^a UNIVERSITY OF PISA   (Italy)

Author keywords

Composite electrode; Effective properties; Knudsen diffusion; Microstructural modeling; Porous media simulation; SOFC

Indexed keywords

CATHODES; MONTE CARLO METHODS; PARTICLE SIZE; POROSITY; POROUS MATERIALS; SOLID OXIDE FUEL CELLS (SOFC); TRANSPORT PROPERTIES;

COMPOSITE ELECTRODE; EFFECTIVE PROPERTY; ELECTROCHEMICAL PERFORMANCE; ELECTROCHEMICAL PROCESS; EMPIRICAL CORRELATIONS; KNUDSEN DIFFUSION; MICRO-STRUCTURAL PROPERTIES; MICROSTRUCTURAL MODELING;

ELECTROCHEMICAL ELECTRODES;

EID: 84880440196     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2013.06.032     Document Type: Article

References (115)

1. Abbaspour A., Luo J.-L., Nandakumar K. Three-dimensional random resistor-network model for solid oxide fuel cell composite electrodes. Electrochim. Acta 2010, 55:3944-3950.
2. Achenbach E., Riensche E. Methane/steam reforming kinetics for solid oxide fuel cells. J. Power Sources 1994, 52:283-288.
3. Adler S.B. Factors governing oxygen reduction in solid oxide fuel cell cathodes. Chem. Rev. 2004, 104:4791-4843.
4. Aguiar P., Adjiman C.S., Brandon N. Anode-supported intermediate temperature direct internal reforming solid oxide fuel cell. I: model-based steady-state performance. J. Power Sources 2004, 138:120-136.
5. Andersson M., Yuan J., Sundén B. Review of modeling development for multiscale chemical reactions coupled transport phenomena in solid oxide fuel cells. Appl. Energy 2010, 87:1461-1476.
6. Arnošt D., Schneider P. Dynamic transport of multicomponent mixtures of gases in porous solids. Chem. Eng. J. 1995, 57:91-99.
7. Barbucci A., Carpanese M.P., Reverberi A.P., Cerisola G., Blanes M., Cabot P.L., Viviani M., Bertei A., Nicolella C. Influence of electrode thickness on the performance of composite electrodes for SOFC. J. Appl. Electrochem. 2008, 38:939-945.
8. Barbucci A., Carpanese M.P., Viviani M., Vatistas N., Nicolella C. Morphology and electrochemical activity of SOFC composite cathodes: I. Experimental analysis. J. Appl. Electrochem. 2009, 39:513-521.
9. Barnett, S.A., Cronin, J.S., Yakal-Kremski, K., 2012. Studies of solid oxide fuel cell electrode evolution using 3D tomography. In: Lefebvre-Joud, F., et al. (Eds.), Proceedings of the 10th European SOFC Forum, Lucerne, A0603-A0613.
10. Becker W.L., Braun R.J., Penev M., Melaina M. Design and technoeconomic performance analysis of a 1MW solid oxide fuel cell polygeneration system for combined production of heat, hydrogen, and power. J. Power Sources 2012, 200:34-44.
11. Ben Aim R., Le Goff P. Effet de paroi dans les empilements désordonnés de sphères et application à la porosité de mélanges binaires. Powder Technol. 1968, 1:281-290.
12. Berson A., Choi H.-W., Pharoah J.G. Determination of the effective gas diffusivity of a porous composite medium from the three-dimensional reconstruction of its microstructure. Phys. Rev. E 2011, 83:026310.
13. Bertei A., Nicolella C. A comparative study and an extended theory of percolation for random packings of rigid spheres. Powder Technol. 2011, 213:100-108.
14. Bertei A., Nicolella C. Percolation theory in SOFC composite electrodes: effects of porosity and particle size distribution on effective properties. J. Power Sources 2011, 196:9429-9436.
15. Bertei A., Choi H.-W., Pharoah J.G., Nicolella C. Percolating behavior of sintered random packings of spheres. Powder Technol. 2012, 231:44-53.
16. Bertei A., Thorel A.S., Bessler W.G., Nicolella C. Mathematical modeling of mass and charge transport and reaction in a solid oxide fuel cell with mixed ionic conduction. Chem. Eng. Sci. 2012, 68:606-616.
17. Bertei A., Barbucci A., Carpanese M.P., Viviani M., Nicolella C. Morphological and electrochemical modeling of SOFC composite cathodes with distributed porosity. Chem. Eng. J. 2012, 207-208:167-174.
18. Bertoldi, M., Bucheli, O., Modena, S., Ravagni, A., 2012. Development and manufactoring of SOFC-based products at SOFCpower SpA. In: Lefebvre-Joud, F., et al. (Eds.), Proceedings of the 10th European SOFC Forum, Lucerne, A0428-A0436.
19. Bessler W.G., Gewies S., Vogler M. A new framework for physically based modeling of solid oxide fuel cells. Electrochim. Acta 2007, 53:1782-1800.
20. Bezrukov A., Bargiel M., Stoyan D. Statistical analysis of simulated random packings of spheres. Part. Part. Syst. Charact. 2002, 19:111-118.
21. Borglum, B., Tang, E., Pastula, M., 2012. Solid oxide fuel cell development at Versa Power Systems. In: Lefebvre-Joud, F., et al. (Eds.), Proceedings of the 10th European SOFC Forum, Lucerne, A0513-A0517.
22. Bosl W.J., Dvorkin J., Nur A. A study of porosity and permeability using a lattice Boltzmann simulation. Geophys. Res. Lett. 1998, 25:1475-1478.
23. Bouvard D., Lange F.F. Relation between percolation and particle coordination in binary powder mixtures. Acta Metall. Materialia 1991, 39:3083-3090.
24. Burganos V.N. Gas diffusion in random binary media. J. Chem. Phys. 1998, 109:6772-6779.
25. Cai Q., Adjiman C.S., Brandon N.P. Modelling the 3D microstructure and performance of solid oxide fuel cell electrodes: computational parameters. Electrochim. Acta 2011, 56:5804-5814.
26. Carraro T., Joos J., Rüger B., Weber A., Ivers-Tiffée E. 3D finite element model for reconstructed mixed-conducting cathodes: I. Performance quantification. Electrochim. Acta 2012, 77:315-323.
27. Chen D., Lin Z., Zhu H., Kee R.J. Percolation theory to predict effective properties of solid oxide fuel-cell composite electrodes. J. Power Sources 2009, 191:240-252.
28. Christiansen, N., Primdahl, S., Wandel, M., Ramousse, S., Hagen, A., 2012. Status of the solid oxide fuel cell development at Topsoe Fuel Cell A/S and Risø DTU. In: Lefebvre-Joud, F., et al. (Eds.), Proceedings of the 10th European SOFC Forum, Lucerne, A0411-A0419.
29. Choi H.-W., Berson A., Pharoah J.G., Beale S.B. Effective transport properties of the porous electrodes in solid oxide fuel cells. J. Power Energy 2011, 225:183-197.
30. Costamagna P., Costa P., Antonucci V. Micro-modelling of solid oxide fuel cell electrodes. Electrochim. Acta 1998, 43:375-394.
31. Cronin J.C., Wilson J.R., Barnett S.A. Impact of pore microstructure evolution on polarization resistance of Ni-yttria-stabilized zirconia fuel cell anodes. J. Power Sources 2011, 196:2640-2643.
32. Currie J.A. Gaseous diffusion in porous media. Part 2: Dry granular materials. Br. J. Appl. Phys. 1960, 11:318-324.
33. Derjaguin B. Measurement of the specific surface of porous and disperse bodies by their resistance to the flow of rarified gases. C. R. (Dokl.) Acad. Sci. URSS 1946, 53:623-626.
34. Deseure J., Bultel Y., Dessemond L., Siebert E. Theoretical optimisation of a SOFC composite cathode. Electrochim. Acta 2005, 50:2037-2046.
35. Einstein A. Investigation on the Theory of the Brownian Movement 1926, Dover, New York.
36. Epstein N. On tortuosity and the tortuosity factor in flow and diffusion through porous media. Chem. Eng. Sci. 1989, 44:777-779.
37. Farhad S., Hamdullahpur F. Optimization of the microstructure of porous composite cathodes in solid oxide fuel cells. AIChE J. 2012, 58:1248-1261.
38. Geier O., Vasenkov S., Karger J. Pulsed field gradient nuclear magnetic resonance study of long-range diffusion in beds of NaX zeolite: evidence for different apparent tortuosity factors in the Knudsen and bulk regimes. J. Chem. Phys. 2002, 117:1935-1938.
39. Gentle J.E Random Number Generation and Monte Carlo Methods 2003, Springer, New York. second ed.
40. Gewies S., Bessler W.G. Physically based impedance modeling of Ni/YSZ cermet anodes. J. Electrochem. Soc. 2008, 155:B937-B952.
41. Gibson K.D., Scheraga H.A. Volume of the intersection of three spheres of unequal size. A simplified formula. J. Phys. Chem. 1987, 91:4121-4122.
42. Goldin G.M., Zhu H., Kee R.J., Bierschenk D., Barnett S.A. Multidimensional flow, thermal, and chemical behavior in solid-oxide fuel cell button cells. J. Power Sources 2009, 187:123-135.
43. Greenwood J. The correct and incorrect generation of a cosine distribution of scattered particles for a Monte-Carlo modelling of vacuum systems. Vacuum 2002, 67:217-222.
44. Grew K.N., Chiu W.K.S. A review of modeling and simulation techniques across the length scales for the solid oxide fuel cell. J. Power Sources 2012, 199:1-13.
45. Gusarov A.V., Laoui T., Froyen L., Titov V.I. Contact thermal conductivity of a power bed in selective laser sintering. Int. J. Heat Mass Transfer 2003, 46:1103-1109.
46. Haanappel V.A.C., Mertens J., Rutenbeck D., Tropartz C., Herzhof W., Sebold D., Tietz F. Optimization of processing and microstructural parameters of LSM cathodes to improve the electrochemical performance of anode-supported SOFCs. J. Power Sources 2005, 141:216-226.
47. Haltiner, K., Kerr, R., 2012. Latest update on Delphi's solid oxide fuel cell stack for transportation and stationary applications. In: Lefebvre-Joud, F., et al. (Eds.), Proceedings of the 10th European SOFC Forum, Lucerne, A0503-A0512.
48. Hildebrand J.H. An Introduction to Kinetic Theory 1963, Reinhold, New York.
49. Hoshen J., Kopelman R. Percolation and cluster distribution. I. Cluster multiple labeling technique and critical concentration algorithm. Phys. Rev. B 1976, 14:3438-3445.
50. Hovi J.-P., Aharony A. Scaling and universality in the spanning probability for percolation. Phys. Rev. E 1996, 53:235-253.
51. Iwai H., Shikazono N., Matsui T., Teshima H., Kishimoto M., Kishida R., Hayashi D., Matsuzaki K., Kanno D., Saito M., Muroyama H., Eguchi K., Kasagi N., Yoshida H. Quantification of SOFC anode microstructure based on dual beam FIB-SEM technique. J. Power Sources 2010, 195:955-961.
52. Izzo J.R., Joshi A.S., Grew K.N., Chiu W.K.S., Tkachuk A., Wang S.H., Yun W.B. Nondestructive reconstruction and analysis of SOFC anodes using x-ray computed tomography at sub-50nm resolution. J. Electrochem. Soc. 2008, 155:B504-B508.
53. Janardhanan V.M., Deutschmann O. Numerical study of mass and heat transport in solid-oxide fuel cells running on humidified methane. Chem. Eng. Sci. 2007, 62:5473-5486.
54. Jodrey W.S., Tory E.M. Simulation of random packing of spheres. Simulation 1979, 32:1-12.
55. Jørgensen M.J., Primdahl S., Bagger C., Mogensen M. Effect of sintering temperature on microstructure and performance of LSM-YSZ composite cathodes. Solid State Ionics 2001, 139:1-11.
56. Juhl M., Primdahl S., Manon C., Mogensen M. Performance/structure correlation for composite SOFC cathodes. J. Power Sources 1996, 61:173-181.
57. Kast W., Hohenthanner C.R. Mass transfer within the gas phase of porous media. Int. J. Heat Mass Transfer 2000, 43:807-823.
58. Kee R.J., Zhu H., Goodwin D.G. Solid-oxide fuel cells with hydrocarbon fuels. Proc. Combust. Inst. 2005, 30:2379-2404.
59. Kennard E.H. Kinetic Theory of Gases 1938, McGraw-Hill, New York.
60. Kenney B., Karan K. Engineering of microstructure and design of a planar porous composite SOFC cathode: a numerical analysis. Solid State Ionics 2007, 178:297-306.
61. Kenney B., Valdmanis M., Baker C., Pharoah J.G., Karan K. Computation of TPB length, surface area and pore size from numerical reconstruction of composite solid oxide fuel cell electrodes. J. Power Sources 2009, 189:1051-1059.
62. Knudsen M. Die gesetze der molecularströmung und der inner reibungsströmung der gase durch röhren. Ann. Phys. 1909, 28:75-130.
63. Koh, J.C.Y., Fortini, A., 1971. Thermal conductivity and electrical resistivity of porous materials. Topical Report for National Aeronautics and Space Administration, contract NAS 3-12012.
64. Kreller C., Drake M., Adler S.B., Chen H.-Y., Yu H.-C., Thornton K., Wilson J.R., Barnett S.A. Modeling SOFC cathodes based on 3-D representations of electrode microstructure. ECS Trans. 2011, 35:815-822.
65. Larminie J., Dicks A. Fuel Cell Systems Explained 2003, Wiley, Chichester, UK.
66. Lee W.Y., Wee D., Ghoniem A.F. An improved one-dimensional membrane-electrode assembly model to predict the performance of solid oxide fuel cell including the limiting current density. J. Power Sources 2009, 186:417-427.
67. Lehnert W., Meusinger J., Thom F. Modelling of gas transport phenomena in SOFC anodes. J. Power Sources 2000, 87:57-63.
68. Levitz P. Knudsen diffusion and excitation transfer in random porous media. J. Phys. Chem. 1993, 97:3813-3818.
69. Lu B., Torquato S. Chord-length and free-path distribution for many-body systems. J. Chem. Phys. 1993, 98:6472-6482.
70. Mai, A., Iwanschitz, B., Denzler, R., Weissen, U., Haberstock, D., Nerlich, V., Schuler, A., 2012. Progress in the development of the Hexis' SOFC stack and the Galileo 1000N micro-CHP system. In: Lefebvre-Joud, F., et al. (Eds.), Proceedings of the 10th European SOFC Forum, Lucerne, A0420-A0427.
71. Marsaglia G. Choosing a point from the surface of a sphere. Ann. Math. Stat. 1972, 43:645-646.
72. Masihi M., King P.R., Nurafza P. Effect of anisotropy on finite-size scaling in percolation theory. Phys. Rev. E 2006, 74:042102.
73. Mason E.A., Malinauskas A.P. Gas Transport in Porous Media: The Dusty-Gas Model 1983, Elsevier, Amsterdam.
74. Matsuzaki K., Shikazono N., Kasagi N. Three-dimensional numerical analysis of mixed ionic and electronic conducting cathode reconstructed by focused ion beam scanning electrode microscope. J. Power Sources 2011, 196:3073-3082.
75. Menzler N.H., Tietz F., Uhlenbruck S., Buchkremer H.P., Stöver D. Materials and manufacturing technologies for solid oxide fuel cells. J. Mater. Sci. 2010, 45:3109-3135.
76. Mogensen M., Skaarup S. Kinetic and geometric aspects of solid oxide fuel cell electrodes. Solid State Ionics 1996, 86-88:1151-1160.
77. 2 cathodes: an impedance spectroscopy study. Solid State Ionics 1998, 110:235-243.
78. Myung J.-h., Ko H.J., Park H.-G., Hwan M., Hyun S.H. Fabrication and characterization of planar-type SOFC unit cells using the tape-casting/lamination/co-firing method. Int. J. Hydrogen Energy 2012, 37:498-504.
79. Nam J.H., Jeon D.H. A comprehensive micro-scale model for transport and reaction in intermediate temperature solid oxide fuel cells. Electrochim. Acta 2006, 51:3446-3460.
80. Nicolella C., Bertei A., Viviani M., Barbucci A. Morphology and electrochemical activity of SOFC composite cathodes: II. Mathematical modelling. J. Appl. Electrochem. 2009, 39:503-511.
81. Nolan G.T., Kavanagh P.E. Computer simulation of random packing of hard spheres. Powder Technol. 1992, 72:149-155.
82. Palsson J., Selimovic A., Sjunnesson L. Combined solid oxide fuel cell and gas turbine systems for efficient power and heat generation. J. Power Sources 2000, 86:442-448.
83. 2 electrolyte using patterned electrodes. J. Electrochem. Soc. 2005, 152:A210-A218.
84. Sanyal J., Goldin G.H., Zhu H., Kee R.J. A particle-based model for predicting the effective conductivities of composite electrodes. J. Power Sources 2010, 195:6671-6679.
85. Schneider L.C.R., Martin C.L., Bultel Y., Dessemond L., Bouvard D. Percolation effects in functionally graded SOFC electrodes. Electrochim. Acta 2007, 52:3190-3198.
86. Schwartz L.M., Banavar J.R. Transport properties of disordered continuum systems. Phys. Rev. B 1989, 39:11965-11970.
87. Shah M., Voorhees P.W., Barnett S.A. Time-dependent performance changes in LSCF-infiltrated SOFC cathodes: the role of nano-particle coarsening. Solid State Ionics 2011, 187:64-67.
88. Shearing P.R., Golbert J., Chater R.J., Brandon N.P. 3D reconstruction of SOFC anodes using a focused ion beam lift-out technique. Chem. Eng. Sci. 2009, 64:3928-3933.
89. Shearing P.R., Cai Q., Golbert J.I., Yufit V., Adjiman C.S., Brandon N.P. Microstructural analysis of a solid oxide fuel cell anode using focused ion beam techniques coupled with electrochemical simulation. J. Power Sources 2010, 195:4804-4810.
90. Shi Y., Zhang Y. Simulation of random packing of spherical particles with different size distributions. Appl. Phys. A 2008, 92:621-626.
91. 3-yttria-stabilized zirconia electrode kinetics. Electrochim. Acta 1995, 40:1741-1753.
92. Singhal S.C. Advances in solid oxide fuel cell technology. Solid State Ionics 2000, 135:305-313.
93. Singhal S.C., Kendall K. High temperature solid oxide fuel cells: fundamentals, design and applications 2003, Elsevier, Oxford.
94. Siu W.W.M., Lee S.H.-K. Effective conductivity computation of a packed bed using constriction resistance and contact angle effects. Int. J. Heat Mass Transfer 2000, 43:3917-3924.
95. Song H.S., Kim W.H., Hyun S.H., Moon J., Kim J., Lee H.-W. Effect of starting particulate materials on microstructure and cathodic performance of nanoporous LSM-YSZ composite cathodes. J. Power Sources 2007, 167:258-264.
96. Su Q., Yoon D., Kim.Y.N., Gong W., Chen A., Cho S., Manthiram A., Jacobson A.J., Wang H. Effects of interlayer thickness on the electrochemical and mechanical properties of bi-layer cathodes for solid oxide fuel cells. J. Power Sources 2012, 218:261-267.
97. Sunde S. Monte Carlo simulations of polarization resistance of composite electrodes for solid oxide fuel cells. J. Electrochem. Soc. 1996, 143:1930-1939.
98. Sunde S. Monte Carlo simulations of conductivity of composite electrodes for solid oxide fuel cells. J. Electrochem. Soc. 1996, 143:1123-1132.
99. Suwanwarangkul R., Croiset E., Fowler M.W., Douglas P.L., Entchev E., Douglas M.A. Performance comparison of Fick's, dusty-gas and Stefan-Maxwell models to predict the concentration overpotential of a SOFC anode. J. Power Sources 2003, 122:9-18.
100. Tassopoulos M., Rosner D.E. Simulation of vapor diffusion in anisotropic particulate deposits. Chem. Eng. Sci. 1992, 47:421-443.
101. Tietz F., Buchkremer H.-P., Stöver D. Components manufacturing for solid oxide fuel cells. Solid State Ionics 2002, 152-153:373-381.
102. Todd B., Young J.B. Thermodynamic and transport properties of gases for use in solid oxide fuel cell modelling. J. Power Sources 2002, 110:186-200.
103. Torquato S. Random Heterogeneous Materials: Microstructure and Macroscopic Properties 2002, Springer, New York. first ed.
104. Tory E.M., Church B.H., Tam M.K., Ratner M. Simulated random packing of equal spheres. Can. J. Chem. Eng. 1973, 51:484-493.
105. Tsai T., Barnett S.A. Effect of LSM-YSZ cathode on thin-electrolyte solid oxide fuel cell performance. Solid State Ionics 1997, 93:207-217.
106. 3 on yttria-stabilized zirconia. II. Electrode kinetics. J. Electrochem. Soc. 1997, 144:134-140.
107. Visscher W.M., Bolsterli M. Random packing of equal and unequal spheres in two and three dimensions. Nature 1972, 239:504-507.
108. Watanabe M.S. Percolation with a periodic boundary condition: the effect of system size for crystallization in molecular dynamics. Phys. Rev. E 1995, 51:3945-3951.
109. Wichmann B.A., Hill I.D. Algorithm AS 183: an efficient and portable pseudo-random number generator. J. R. Stat. Soc. C (Appl. Stat.) 1982, 31:188-190.
110. Wilson J.R., Duong A.T., Gameiro M., Chen H.-Y., Thornton K., Mumm D.R., Barnett S.A. Quantitative three-dimensional microstructure of a solid oxide fuel cell cathode. Electrochem. Commun. 2009, 11:1052-1056.
111. Zalc J.M., Reyes S.C., Iglesia E. The effects of diffusion mechanism and void structure on transport rates and tortuosity factors in complex porous structures. Chem. Eng. Sci. 2004, 59:2947-2960.
112. Zhou W., Shi H., Ran R., Cai R., Shao Z., Jin W. Fabrication of an anode-supported yttria-stabilized zirconia thin film for solid-oxide fuel cells via wet powder spraying. J. Power Sources 2008, 184:229-237.
113. Zhu H., Kee R.J., Janardhanan V.M., Deutschmann O., Goodwin D.G. Modeling elementary heterogeneous chemistry and electrochemistry in solid-oxide fuel cells. J. Electrochem. Soc. 2005, 152:A2427-A2440.
114. Zhu H., Kee R.J. Thermodynamics of SOFC efficiency and fuel utilization as functions of fuel mixtures and operating conditions. J. Power Sources 2006, 161:957-964.
115. Zhu H., Kee R.J. Modeling distributed charge-transfer processes in SOFC membrane electrode assemblies. J. Electrochem. Soc. 2008, 155:B715-B729.