Perfluorobutane sulfonic acid hydration and interactions with O 2 adsorbed on Pt 3

Journal of Physical Chemistry A

Volumn 110, Issue 13, 2006, Pages 4574-4581

  Yan, Liuming ^a   Balbuena, Perla B ^a   Seminario, Jorge M ^a,b  

^a Texas AandM University   (United States)

^b TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDRATED PROTON; HYDROPHILIC BEHAVIOR; SULFONIC ACID; WATER MOLECULES;

ADSORBENTS; IONIC CONDUCTION; PARAFFINS; PLATINUM; PROBABILITY DENSITY FUNCTION; PROTONS;

HYDRATION;

EID: 33646381890     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp056748r     Document Type: Article

References (59)

1. Bagotskii, V. S.; Tarasevich, M. R.; Filinovskii, V. Y. Elektrokhimiya 1972, 8, 84.
2. Bagotskii, V. S.; Tarasevich, M. R.; Filinovskii, V. Y. Calculation of the Kinetic Parameters of Conjugated Reactions of Oxygen and Hydrogen Peroxide. Elektrokhimiya 1969, 5, 1218.
3. Srinivasan, S.; Ticianelli, E. A.; Derouin, C. R.; Redondo, A. Advances in solid polymer electrolyte fuel cell technology with low platinum loading electrodes. J Power Sources 1988, 22, 359-375.
4. Paganin, V. A.; Ticianelli, E. A.; Gonzalez, C. Development and electrochemical studies of gas diffusion electrodes for polymer electrolyte fuel cells. J. Appl. Electrochem. 1996, 26, 297-304.
5. Ticianelli, E. A.; Derouin, C. R.; Redondo, A.; Srinivason, S. Methods to advance technology of proton exchange membrane fuel cells. J. Electrochem. Soc. 1988, 135, 2209-2214.
6. Passalacqua, E.; Lufrano, F.; Squadrito, G.; Patti, A.; Giorgi, L. Influence of the structure in low-Pt loading electrodes for polymer electrolyte fuel cells. Etectrochim. Acta 1998, 43, 3665-3673.
7. Jordan, L. R.; Shukla, A. K.; Behrsing, T.; Avery, N. R.; Muddle, B. C.; Forsyth, M. Effect of diffusion-layer morphology on the performance of polymer electrolyte fuel cells operating at atmospheric pressure. J. Appl. Electrochem. 2000, 30, 641.
8. Abaoud, H. A.; Ghouse, M.; Lovell, K. V.; Al-Motairy, G. N. A hybrid technique for fabricating PEMFC's low platinum loading electrodes. Int. J. Hydrogen Energy 2005, 30, 385-391.
9. Schmidt, T. J.; Paulus, U. A.; Gasteiger, H. A.; Behm, R. J. The Oxygen Reduction Reaction on a Pt/Carbon Fuel Cell Catalyst in the Presence of Chloride Anions J. Electmanal. Chem. 2001, 508 41-47.
10. Yang, H.; Vogel, W.; Lamy, C.; Alonso-Vante, N. Structure and electrocatalytic activity of carbon-supported Pt-Ni alloy nanoparticles toward the oxygen reduction reaction. J. Phys. Chem. B 2004, 108, 11024-11034.
11. Antolini, E.; Salgado, J. R. C.; Giz, M. J.; Gonzalez, E. R. Effects of geometric and electronic factors on ORR activity of carbon supported Pt-Co electrocatalysts in PEM fuel cells. Int. J. Hydrogen Energy 2005, 30, 1213-1220.
12. Ye, S.; Vijh, A. K. Cobalt-carbonized aerogel nanocomposites electrocatalysts for the oxygen reduction reaction. Int. J. Hydrogen Energy 2005, 30, 1011-1015.
13. Xiong, L.; Manthiram, A. High performance membrane-electrode assemblies with ultra-low Pt loading for proton exchange membrane fuel cells. Electrochim. Acta 2005, 50, 3200-3204.
14. Damjanovic, A.; Brusic, V. Electrode kinetics of oxygen reduction on oxide-free platinum electrodes. Electrochim. Acta 1967, 12, 615-628.
15. Damjanovic, A.; Sepa, D. B.; Vojnovic, M. V. New evidence supports the proposed mechanism for O2 reduction at oxide free platinum electrodes Electrochim. Acta 1979, 24, 887-889.
16. Yeager, E.; Razaq, M.; Gervasio, D.; Razaq, A.; Tryk, D. Oxygen Reduction in Various Acid Electrolytes J. Serb. Chem. Soc. 1992, 57, 819-833.
17. Yeager, E. Electrocatalysts for O2 reduction. Electrochim. Acta 1984, 29, 1527-1537.
18. Nolan, P. D.; Lutz, B. R.; Tanaka, P. L.; Davis, J. E.; Mullins, C. B. Molecularly chemisorbed intermediates to oxygen adsorption on Pt(111): A molecular beam and electron energy-loss spectroscopy study. J. Chem. Phys. 1999, 111, 3696-3704.
19. Luntz, A. C.; Williams, M. D.; Bethune, D. S. The sticking of O2 on a Pt(111) surface. J. Chem. Phys. 1988, 89, 4381-4395.
20. Sidik, R. A.; Anderson, A. B. Density functional theory study of O2 electroreduction when bonded to a Pt dual site. J. Electroanal. Chem. 2002, 528, 69-76.
21. Seminario, J. M.; Agapito, L. A.; Yan, L.; Balbuena, P. B. Density functional theory study of adsorption of OOH on Pt-based bimetallic clusters alloyed with Cr, Co, and Ni. Chem. Phys. Lett. 2005, 410, 275-281.
22. Li, T.; Balbuena, P. B. Oxygen reduction on a platinum cluster. Chem. Phys. Lett. 2003, 367, 439-447.
23. Wang, X.; Balbuena, P. B. Roles of Proton and Electric Field in the Electroreduction of O2 on Pt(111) Surfaces: Results of an Ab-Initio Molecular Dynamics Study. J. Phys. Chem. B 2004, 108, 4376-4384.
24. Markovic, N. M.; Ross, P. N. Electrocatalysis at well-defined surfaces: Kinetics of oxygen reduction and hydrogen oxidation/evolution on Pt(hkl) electrodes. In Interfacial Electrochemistry. Theory, Experiment and Applications; Wieckowski, A., Ed.; Marcel Dekker: New York, 1999; pp 821-841.
25. Adzic, R. R.; Wang, J. X. Configuration and Site of O2 Adsorption on the Pt(111) Electrode Surface. J. Phys. B 1998, 102, 8988-8993.
26. Balbuena, P. B.; Altomare, D.; Agapito, L. A.; Seminario, J. M. Theoretical Analysis of Oxygen Adsorption on Pt-Based Clusters Alloyed with Co, Ni, or Cr Embedded in a Pt Matrix. J. Phys. Chem. B 2003, 107, 13671-13680.
27. Damjanovic, A.; Genshaw, M. A.; Bockris, J. O. M. Distinction between Intermediates Produced in Main and Side Electrodic Reactions. J. Chem. Phys. 1966, 45, 4057-4059.
28. Wroblowa, H. S.; Pan, Y. C.; Razumney, G. Electroreduction of oxygen a new mechanistic criterion. J. Electroanal. Chem. 1976, 69, 195-201.
29. Appleby, A. J.; Savy, M. Kinetic of oxygen reduction reactions involving catalytic decomposition of hydrogen peroxide Application to porous and rotating ring-disk electrodes. J. Electroanal. Chem. 1978, 92, 15-30.
30. Zurilla, R. W.; Sen, R. K.; Yeager, E. Kinetics of Oxygen Reduction Reaction on Gold in Alkaline-Solution. J. Electrochem. Soc. 1978, 125, 1103-1109.
31. Bagotskii, V. S.; Tarasevich, M. R.; Filinovskii, V. Y. Elektrokhimiya 1978, 5, 1218.
32. Wang, Y.; Balbuena, P. B. Design of Oxygen Reduction Bimetallic Catalysts: Ab-Initio-Derived Thermodynamic Guidelines. J. Phys. Chem. B 2005, 109, 18902-18906.
33. Wang, Y.; Balbuena, P. B. Ab Initio Molecular Dynamics Simulations of the Oxygen Reduction Reaction on a Pt(111) Surface in the Presence of Hydrated Hydronium (H3O)+(H2O)2: Direct or Series Pathway? J. Phys. Chem. B 2005, 109, 14896-14907.
34. Wang, Y.; Balbuena, P. B. Potential Energy Surface Profile of the Oxygen Reduction Reaction on a Pt Cluster: Adsorption and Decomposition of OOH and H2O2. J. Chem. Theory Comput. 2005, 1, 935-943.
35. Zundel, G.; Metzger, H. Energiebändėr der tunnelnden Übershuss-Protenon in flüssigen Säuren. Eine IR-spektroskopische Untersuchung der Natur der Gruppierungen H5O2+. Z. Phys. Chem. 1968, 58, 225-245.
36. Eigen, M. Proton-transfer acid - base catalysis + enzymatic hydrolysis. I. elementary processes. Angew. Chem., Int. Ed. Engl. 1964, 3, 1.
37. Agmon, N. Proton solvation and proton mobility. Isr. J. Chem. 1999, 39, 493-502.
38. Searcy, J. Q.; Fenn, J. B. Clustering of water on hydrated protons in a supersonic free jet expansion. J. Chem. Phys. 1974, 61, 5282-5288.
39. Shin, J.-W.; Hammer, N. I.; Diken, E. G.; Johnson, M. A.; Walters, R. S.; Jaeger, T. D.; Duncan, M. A.; Christie, R. A.; Jordan, K. D. Infrared Signature of Structures Associated with the H+(H2O)n (n = 6 to 27) Clusters. Science 2004, 304, 1137-1140.
40. Miyazaki, M.; Fujii, A.; Ebata, T.; Mikami, N. Infrared Spectro-scopic Evidence for Protonated Water Clusters Forming Nanoscale Cages. Science 2004, 304, 1134-1137.
41. Gierke, T. D.; Hsu, W. Y. Perfluorinated ion exchange membranes. In Perfluorinated Ionomer Membranes; Eisenberg, A., Yeager, H. L., Eds.; American Chemical Society: Washington, DC, 1982; Vol. 180, pp 283-307.
42. Kreuer, K.-D.; Paddison, S. J.; Spohr, E.; Schuster, M. Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology. Chem. Rev. 2004, 104, 4637-4678.
43. Paddison, S. J. Proton conduction mechanisms at low degrees of hydration in sulfonic acid-based polymer electrolyte membranes. Annu. Rev. Mater. Res. 2003, 33, 289-319.
44. Smitha, B.; Sridhar, S.; Khan, A. A. Solid polymer electrolyte membranes for fuel cell applications - a review. J. Membr. Sci. 2005, 259, 10-26.
45. Elliott, J. A.; Hanna, S.; Elliott, A. M. S.; Cooley, G. E. Interpretation of the Small-Angle X-ray Scattering from Swollen and Oriented Perfluorinated Ionomer Membranes. Macromolecules 2000, 33, 4161-4171.
46. James, P. J.; Elliott, J. A.; McMaster, T. J.; Newton, J. M.; Elliott, A. M. S.; Hanna, S.; Miles, M. J. Hydration of Nafion studied by AFM and X-ray scattering. J. Mater. Sci. 2000, 35, 5111-5119.
47. Gebel, G.; Diat, O. Neutron and X-ray Scattering: Suitable Tools for Studying Ionomer Membranes. Fuel Cells 2005, 5, 261-276.
48. Kreuer, K. D.; Ise, M.; Fuchs, A.; Maier, J. Proton and water transport in nano-separated polymer membranes. J. Phys. IV 2000, 10, 279-281.
49. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. B 1964, 136, 864-871.
50. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
51. Sham, L. J.; Kohn, W. One-Particle Properties of an Inhomogeneous Interacting Electron Gas. Phys. Rev. 1966, 145, 561-567.
52. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T., Jr.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian-2003, Revision B.4; Gaussian, Inc.: Pittsburgh, PA, 2003.
53. Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
54. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 1992, 46, 6671-6687.
55. Perdew, J. P.; Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45, 13244-13249.
56. Frisch, M. J.; Pople, J. A.; Binkley, J. S. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets. J. Chem. Phys. 1984, 80, 3265-3269.
57. Khan, A. Ab initio studies of (H2O)20H+ and (H2O)21H+ prismic, fused cubic and dodecahedral clusters: can H3O+ ion remain in cage cavity? Chem. Phys. Lett. 2000, 319, 440-450.
58. Wu, C.-C.; Lin, C.-K.; Chang, H.-C.; Jiang, J.-C; Kuo, J.-L.; Klein, M. L. Protonated clathrate cages enclosing neutral water molecules: H+-(H2O)21 and H+(H2O)28. J. Chem. Phys. 2005, 122, 074315.
59. Blom, C. E.; Atltona, C. Application of self-consistent-field ab initio calculations to organic molecules. U. Scale factor method for the calculations of vibrational frequencies from ab initio force constants: ethane, propane and cyclopropane. Mol. Phys. 1976, 31, 1377-1391.