Mechanism for degradation of nafion in PEM fuel cells from quantum mechanics calculations

Journal of the American Chemical Society

Volumn 133, Issue 49, 2011, Pages 19857-19863

  Yu, Ted H ^a   Sha, Yao ^a   Liu, Wei Guang ^a   Merinov, Boris V ^a   Shirvanian, Pezhman ^b   Goddard, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b FORD MOTOR COMPANY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

A-CARBON; C-F BONDS; CARBON RADICALS; CHEMICAL MECHANISM; HYDROGEN RADICAL; MECHANISTIC STUDIES; NAFION MEMBRANE; OH RADICAL; PEM FUEL CELL; PT CATALYSTS; PT(111); RADICAL SPECIES;

CARBON; CHEMICAL ATTACK; CHEMISORPTION; DEGRADATION; DENSITY FUNCTIONAL THEORY; FREE RADICALS; FUEL CELLS; HYDROGEN; KETONES; PLATINUM; QUANTUM CHEMISTRY; QUANTUM THEORY; REACTION INTERMEDIATES; SURFACE REACTIONS;

GAS PERMEABLE MEMBRANES;

COPOLYMER; EPOXIDE; FREE RADICAL; HYDROGEN; NAFION; OXYGEN; PLATINUM; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL REACTION; DECOMPOSITION; DEGRADATION KINETICS; DENSITY FUNCTIONAL THEORY; ENERGY YIELD; FLUORINE NUCLEAR MAGNETIC RESONANCE; MOLECULAR DYNAMICS; QUANTUM MECHANICS; SURFACE PROPERTY;

EID: 83055165846     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja2074642     Document Type: Article

References (28)

1. de Bruijn, F. A.; Dam, V. A. T.; Janssen, G. J. M. Fuel Cells 2008, 8, 3-22
2. Teranishi, K.; Kawata, K.; Tsushima, S.; Hirai, S. Electrochem. Solid State 2006, 9, A475-A477
3. Endoh, E.; Terazono, S.; Widjaja, H.; Takimoto, Y. Electrochem. Solid State 2004, 7, A209-A211
4. Alentiev, A.; Kostina, J.; Bondarenko, G. Desalination 2006, 200, 32-33
5. Curtin, D. E.; Lousenberg, R. D.; Henry, T. J.; Tangeman, P. C.; Tisack, M. E. J. Power Sources 2004, 131, 41-48
6. Ghassemzadeh, L.; Kreuer, K. D.; Maier, J.; Muller, K. J. Phys. Chem. C 2010, 114, 14635-14645
7. Chen, C.; Levitin, G.; Hess, D. W.; Fuller, T. F. J. Power Sources 2007, 169, 288-295
8. Gummalla, M.; Atrazhev, V. V.; Condit, D.; Cipollini, N.; Madden, T.; Kuzminyh, N. Y.; Weiss, D.; Burlatsky, S. F. J. Electrochem. Soc. 2010, 157, B1542-B1548
9. Madden, T.; Weiss, D.; Cipollini, N.; Condit, D.; Gummalla, M.; Burlatsky, S.; Atrazhev, V. J. Electrochem. Soc. 2009, 156, B657-B662
10. Kitazawa, M.; Nosaka, A. Y.; Nosaka, Y. J. Appl. Electrochem. 2008, 38, 491-496
11. Ohguri, N.; Nosaka, A. Y.; Nosaka, Y. J. Power Sources 2010, 195, 4647-4652
12. Ohguri, N.; Nosaka, A. Y.; Nosaka, Y. Electrochem. Solid State 2009, 12, B94-B96
13. Mittal, V. O.; Kunz, H. R.; Fenton, J. M. J. Electrochem. Soc. 2007, 154, B652-B656
14. Panchenko, A.; Dilger, H.; Kerres, J.; Hein, M.; Ullrich, A.; Kaz, T.; Roduner, E. Phys. Chem. Chem. Phys. 2004, 6, 2891-2894
15. Choudhury, B. Material Challenges in Proton Exchange Membrane Fuel Cells. Presented at the International Symposium on Material Issues in a Hydrogen Economy, Nov. 12-15, 2007.
16. Schultz, P. SEQQUEST, Sandia National Laboratory, Livermore, CA
17. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865-3868
18. Holst, M. J.; Saied, F. J. Comput. Chem. 1995, 16, 337-364
19. Sha, Y.; Yu, T. H.; Liu, Y.; Merinov, B. V.; Goddard, W. A. J. Phys. Chem. Lett. 2010, 1, 856-861
20. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
21. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
22. JAGUAR 7.0, Schrodinger Inc., Portland, OR.
23. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269
24. Yu, T. H.; Sha, Y.; Merinov, B. V.; Goddard, W. A. J. Phys. Chem. C 2010, 114, 11527-11533
25. Sha, Y.; Yu, T. H.; Merinov, B.; Shirvanian, P.; Goddard, W. A. J. Phys. Chem. Lett. 2011, 2, 572-576
26. Norskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jonsson, H. J. Phys. Chem. B 2004, 108, 17886-17892
27. Kumar, M.; Paddison, S. J. Presented at the 218th Electrochemical Society Meeting, Las Vegas, NV, Nov 10-15, 2010, Abstract #777.
28. DOE 2011 Annual Merit Review Meeting (2011. Durability Improvements Through Degradation Mechanism Studies.