ReaxFF reactive force-field modeling of the triple-phase boundary in a solid oxide fuel cell

Journal of Physical Chemistry Letters

Volumn 5, Issue 22, 2014, Pages 4039-4043

  Merinov, Boris V ^a   Mueller, Jonathan E ^a,c   Van Duin, Adri C T ^b   An, Qi ^a   Goddard, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b The Center for Nanotechnology Education and Utilization   (United States)

^c UNIVERSITY OF ULM   (Germany)

Author keywords

Reactive molecular dynamics; ReaxFF; SOFC; Triple phase boundary

Indexed keywords

BUTANE; MOLECULAR DYNAMICS; NICKEL; PHASE BOUNDARIES; REACTION KINETICS; YTTRIA STABILIZED ZIRCONIA; YTTRIUM METALLOGRAPHY;

COMPUTATIONAL STUDIES; OXIDE-ION DIFFUSION; PHYSICOCHEMICAL PROCESS; REACTIVE FORCE FIELD; REACTIVE MOLECULAR DYNAMICS; REAXFF; TRIPLE PHASE BOUNDARY; WATER FORMATION REACTION;

SOLID OXIDE FUEL CELLS (SOFC);

EID: 84912562302     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz501891y     Document Type: Article

References (26)

1. Zhu, H.; Kee, R.; Janardhanan, V.; Deutschmann, O.; Goodwin, D. J. Modeling Elementary Heterogeneous Chemistry and Electrochemistry in Solid-Oxide Fuel Cells. Electrochem. Soc. 2005, 152, A2427-A2440.
2. Ni, M.; Leung, M. K. H.; Leung, D. Y. C. Ammonia-Fed Solid Oxide Fuel Cells for Power Generation-A Review. Int. J. Energy Res. 2009, 33, 943-959.
3. Clarke, S.; Dicks, A.; Pointon, K.; Smith, T.; Swann, A. Catalytic Aspects of the Steam Reforming Of Hydrocarbons in Internal Reforming Fuel Cells. Catal. Today 1997, 38, 411-423.
4. Hecht, E. S.; Gupta, G. K.; Zhu, H.; Dean, A. M.; Kee, R. J.; Maier, L.; Deutschmann, O. Methane Reforming Kinetics within a Ni-YSZ SOFC Anode Support. Appl. Catal., A 2005, 295, 40-51.
5. van Duin, A. C. T.; Merinov, B. V.; Jang, S. S.; Goddard, W. A., III. ReaxFF Reactive Force Field for Solid Oxide Fuel Cell Systems with Application to Oxygen Ion Transport in Yttria-Stabilized Zirconia. J. Phys. Chem. A 2008, 112, 3133-3140.
6. Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A., III. Development And Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel. J. Phys. Chem. C 2010, 114, 4939-4949.
7. Nielson, K. D.; van Duin, A. C. T.; Oxgaard, J.; Deng, W. Q.; Goddard, W. A. Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes. J. Phys. Chem. A 2005, 109, 493-499.
8. Kilo, M.; Argirusis, C.; Borchardt, G.; Jackson, R. Oxygen Diffusion in Yttria Stabilised Zirconia - Experimental Results and Molecular Dynamics Calculations. Phys. Chem. Chem. Phys. 2003, 5, 2219-2224.
9. Minh, N. Q. Ceramic Fuel Cells. J. Am. Ceram. Soc. 1993, 76, 563-588.
10. Cucinotta, C. S.; Bernasconi, M.; Parrinello, M. Hydrogen Oxidation Reaction at the Ni/YSZ Anode of Solid Oxide Fuel Cells from First Principles. Phys. Rev. Lett. 2011, 107, 206103.
11. Shishkin, M.; Ziegler, T. Direct Modeling of the Electrochemistry in the Three-Phase Boundary of Solid Oxide Fuel Cell Anodes by Density Functional Theory: A Critical Overview. Phys. Chem. Chem. Phys. 2014, 16, 1798-1808.
12. Ammal, S. C.; Heyden, A. Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells. J. Phys. Chem. Lett. 2012, 3, 2767-2772.
13. Goodwin, D. G.; Zhu, H.; Colclasure, A. M.; Kee, R. G. Modeling Electrochemical Oxidation of Hydrogen on Ni-YSZ Pattern Anodes. J. Electrochem. Soc. 2009, 156, B1004-B1021.
14. Yao, W.; Croiset, E. Modelling and Ni/Yttria-Stabilized-Zirconia Pattern Anode Experimental Validation of a New Charge Transfer Reactions Mechanism for Hydrogen Electrochemical Oxidation on Solid Oxide Fuel Cell Anodes. J. Power Sources 2014, 248, 777-788.
15. Minh, N. Q. Science and Technology of Ceramic Fuel Cells; Elsevier: Amsterdam, 1995.
16. Purnell, J. H.; Quinn, C. P. Pyrolysis of n-Butane. Proc. R. Soc. London, Ser. A 1962, 270, 267-284.
17. Sheng, C. Y.; Dean, A. M. Importance of Gas-Phase Kinetics within the Anode Channel of a Solid-Oxide Fuel Cell. J. Phys. Chem. A 2004, 108, 3772-3783.
18. Torok, J.; Sandler, S. Kinetics of Pyrolysis of n-Butane. Can. J. Chem. 1969, 47, 3863-3869.
19. Hughes, D. G.; Marshall, R. M.; Purnell, J. H. Rate Constants for Initiation of n-Butane Pyrolysis and for Recombination of Ethyl Radicals. J. Chem. Soc., Faraday Trans. 1974, 70, 594-599.
20. Mueller, J. E.; van Duin, A. C. T.; Goddard, W. A., III. Application of the ReaxFF Reactive Force Field to Reactive Dynamics of Hydrocarbon Chemisorption and Decomposition. J. Phys. Chem. C 2010, 114, 5675-5685.
21. Mallinson, R. G.; Braun, R. L.; Westbrook, C. K.; Burnham, A. K. Detailed Chemical Kinetics Study of the Role of Pressure in Butane Pyrolysis. Ind. Eng. Chem. Res. 1992, 31, 37-45.
22. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons. J. Phys. Chem. A 2001, 105, 9396-9409.
23. Tersoff, J. Empirical Interatomic Potential for Carbon, with Applications to Amorphous-Carbon. Phys. Rev. Lett. 1988, 61, 2879-2882.
24. Brenner, D. W. Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor-Deposition of Diamond Films. Phys. Rev. B 1990, 42, 9458-9471.
25. Mortier, W. J.; Ghosh, S. K.; Shankar, S. Electronegativity Equalization Method for the Calculation of Atomic Charges in Molecules. J. Am. Chem. Soc. 1986, 108, 4315-4320.
26. van Duin, A. C. T.; Strachan, A.; Stewman, S.; Zhang, Q.; Xu, X.; Goddard, W. A. ReaxFF(SiO) Reactive Force Field for Silicon and Silicon Oxide Systems. J. Phys. Chem. A 2003, 107, 3803-3811.