The effects of the ligand, central metal, and solvent on the O2 binding of non-precious metal catalyst model systems: An ab initio study

Electrochimica Acta

Volumn 101, Issue , 2013, Pages 293-300

  Zhu, Hongjuan ^a   Paddison, Stephen J ^a   Zawodzinski Jr , Thomas A ^a  

^a University of Tennessee   (United States)

Author keywords

Binding energy; Density functional theory; Non precious metal catalysts; Oxygen reduction reaction

Indexed keywords

ABSORPTION ACTIVITY; BINDING ACTIVITIES; CHELATING LIGANDS; NON-PRECIOUS METAL CATALYSTS; NON-PRECIOUS METALS; OXYGEN REDUCTION REACTION; RELATIVE BINDING; SYSTEMATIC STUDY;

BINDING ENERGY; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTROLYTIC REDUCTION; ENERGY GAP; LIGANDS; METALS; PORPHYRINS; PRECIOUS METALS; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC); SOLIDS;

CATALYST ACTIVITY;

EID: 84878555827     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2012.11.137     Document Type: Article

References (53)

1. 2 PEM Fuel Cell Systems for Automotive Applications 2008
2. Z.W. Chen, D. Higgins, A.P. Yu, L. Zhang, and J.J. Zhang A review on non-precious metal electrocatalysts for PEM fuel cells Energy & Environmental Science 4 2011 3167
3. E. Antolini, and E.R. Gonzalez Tungsten-based materials for fuel cell applications Applied Catalysis B: Environmental 96 2010 245
4. C.W.B. Bezerra, L. Zhang, K.C. Lee, H.S. Liu, A.L.B. Marques, E.P. Marques, H.J. Wang, and J.J. Zhang A review of Fe-N/C and Co-N/C catalysts for the oxygen reduction reaction Electrochimica Acta 53 2008 4937
5. C.W.B. Bezerra, L. Zhang, H.S. Liu, K.C. Lee, A.L.B. Marques, E.P. Marques, H.J. Wang, and J.J. Zhang A review of heat-treatment effects on activity and stability of PEM fuel cell catalysts for oxygen reduction reaction Journal of Power Sources 173 2007 891
6. Y.J. Feng, and N. Alonso-Vante Nonprecious metal catalysts for the molecular oxygen-reduction reaction Physica Status Solidi B: Basic Solid State Physics 245 2008 1792
7. A.A. Gewirth, and M.S. Thorum Electroreduction of dioxygen for fuel-cell applications: materials and challenges Inorganic Chemistry 49 2010 3557
8. A. Ishihara, Y. Ohgi, K. Matsuzawa, S. Mitsushima, and K. Ota Progress in non-precious metal oxide-based cathode for polymer electrolyte fuel cells Electrochimica Acta 55 2010 8005
9. L. Zhang, J.J. Zhang, D.P. Wilkinson, and H.J. Wang Progress in preparation of non-noble electrocatalysts for PEM fuel cell reactions Journal of Power Sources 156 2006 171
10. M. Lefevre, E. Proietti, F. Jaouen, and J.P. Dodelet Iron-based catalysts with improved oxygen reduction activity in polymer electrolyte fuel cells Science 324 2009 71
11. R. Jasinski New fuel cell cathode catalyst Nature 201 1964 1212
12. S. Gupta, D. Tryk, I. Bae, W. Aldred, and E. Yeager Heat-treated polyacrylonitrile-based catalysts for oxygen electroreduction Journal of Applied Electrochemistry 19 1989 19
13. H. Wang, R. Cote, G. Faubert, D. Guay, and J.P. Dodelet Effect of the pre-treatment of carbon black supports on the activity of Fe-based electrocatalysts for the reduction of oxygen Journal of Physical Chemistry B 103 1999 2042
14. A. Widelov, and R. Larsson ESCA and electrochemical studies on pyrolyzed iron and cobalt tetraphenylporphyrins Electrochimica Acta 37 1992 187
15. G. Lalande, R. Cote, G. Tamizhmani, D. Guay, J.P. Dodelet, L. Dignardbailey, L.T. Weng, and P. Bertrand Physical, chemical and electrochemical characterization of heat-treated tetracarboxylic cobalt phthalocyanine adsorbed on carbon-black as electrocatalyst for oxygen reduction in polymer electrolyte fuel-cells Electrochimica Acta 40 1995 2635
16. U.I. Koslowski, I. Abs-Wurmbach, S. Fiechter, and P. Bogdanoff Nature of the catalytic centers of porphyrin-based electrocatalysts for the ORR: a correlation of kinetic current density with the site density of Fe-N-4 centers Journal of Physical Chemistry C 112 2008 15356
17. U.I. Kramm, I. Abs-Wurmbach, I. Herrmann-Geppert, J. Radnik, S. Fiechter, and P. Bogdanoff Influence of the electron-density of FeN(4)-centers towards the catalytic activity of pyrolyzed FeTMPPCl-based ORR-electrocatalysts Journal of the Electrochemical Society 158 2011 B69
18. A.L. Bouwkamp-Wijnoltz, W. Visscher, J.A.R. van Veen, E. Boellaard, A.M. van der Kraan, and S.C. Tang On active-site heterogeneity in pyrolyzed carbon-supported iron porphyrin catalysts for the electrochemical reduction of oxygen: an in situ Mossbauer study Journal of Physical Chemistry B 106 2002 12993
19. G. Faubert, G. Lalande, R. Cote, D. Guay, J.P. Dodelet, L.T. Weng, P. Bertrand, and G. Denes Heat-treated iron and cobalt tetraphenylporphyrins adsorbed on carbon black: physical characterization and catalytic properties of these materials for the reduction of oxygen in polymer electrolyte fuel cells Electrochimica Acta 41 1996 1689
20. M. Lefevre, J.P. Dodelet, and P. Bertrand Molecular oxygen reduction in PEM fuel cells: evidence for the simultaneous presence of two active sites in Fe-based catalysts Journal of Physical Chemistry B 106 2002 8705
21. G. Liu, X.G. Li, P. Ganesan, and B.N. Popov Studies of oxygen reduction reaction active sites and stability of nitrogen-modified carbon composite catalysts for PEM fuel cells Electrochimica Acta 55 2010 2853
22. Y. Nabae, S. Moriya, K. Matsubayashi, S.M. Lyth, M. Malon, L.B. Wu, N.M. Islam, Y. Koshigoe, S. Kuroki, M.A. Kakimoto, S. Miyata, and J. Ozaki The role of Fe species in the pyrolysis of Fe phthalocyanine and phenolic resin for preparation of carbon-based cathode catalysts Carbon 48 2010 2613
23. G. Wu, C.M. Johnston, N.H. Mack, K. Artyushkova, M. Ferrandon, M. Nelson, J.S. Lezama-Pacheco, S.D. Conradson, K.L. More, D.J. Myers, and P. Zelenay Synthesis-structure-performance correlation for polyaniline-Me-C non-precious metal cathode catalysts for oxygen reduction in fuel cells Journal of Materials Chemistry 21 2011 11392
24. H. Meng, N. Larouche, M. Lefevre, F. Jaouen, B. Stansfield, and J.P. Dodelet Iron porphyrin-based cathode catalysts for polymer electrolyte membrane fuel cells: effect of NH3 and Ar mixtures as pyrolysis gases on catalytic activity and stability Electrochimica Acta 55 2010 6450
25. G. Liu, X.G. Li, P. Ganesan, and B.N. Popov Development of non-precious metal oxygen-reduction catalysts for PEM fuel cells based on N-doped ordered porous carbon Applied Catalysis B: Environmental 93 2009 156
26. F. Charreteur, F. Jaouen, and J.P. Dodelet Iron porphyrin-based cathode catalysts for PEM fuel cells: influence of pyrolysis gas on activity and stability Electrochimica Acta 54 2009 6622
27. J.A.R. Vanveen, H.A. Colijn, and J.F. Vanbaar On the effect of a heat-treatment on the structure of carbon-supported metalloporphyrins and phthalocyanines Electrochimica Acta 33 1988 801
28. P. Vasudevan, Santosh, N. Mann, and S. Tyagi Transition-metal complexes of porphyrins and phthalocyanines as electrocatalysts for dioxygen reduction Transition Metal Chemistry 15 1990 81
29. J. Zagal, M. Paez, A.A. Tanaka, J.R. Dossantos, and C.A. Linkous Electrocatalytic activity of metal phthalocyanines for oxygen reduction Journal of Electroanalytical Chemistry 339 1992 13
30. J. Zagal, P. Bindra, and E. Yeager A mechanistic study of O-2 reduction on water-soluble phthalocyanines adsorbed on graphite-electrodes Journal of the Electrochemical Society 127 1980 1506
31. J.J. Zhang PEM Fuel Cell Electrocatalysts and Catalyst Layers. Fundamentals and Applications 2008 Springer-Verlag London
32. G.T. Velde, F.M. Bickelhaupt, E.J. Baerends, C.F. Guerra, S.J.A. van Gisbergen, J.G. Snijders, and T. Ziegler Chemistry with ADF Journal of Computational Chemistry 22 2001 931
33. A.D. Becke Density-functional exchange-energy approximation with correct asymptotic-behavior Physical Review A 38 1988 3098
34. J.P. Perdew Density-functional approximation for the correlation-energy of the inhomogeneous electron-gas Physical Review B 33 1986 8822
35. J.P. Perdew Correction Physical Review B 34 1986 7406
36. D.A. McQuarrie Statistical Thermodynamics 1973 Harper & Row New York
37. A. Klamt, and G. Schuurmann Cosmo-a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient Journal of the Chemical Society: Perkin Transactions 2 1993 799
38. C.C. Pye, and T. Ziegler An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package Theoretical Chemistry Accounts 101 1999 396
39. W.E. Dasent Inorganic Energetics 1970 Penguin Middlesex, U.K.
40. D.H. Wertz Relationship between the gas-phase entropies of molecules and their entropies of solvation in water and 1-octanol Journal of the American Chemical Society 102 1980 5316
41. D.R. Lide CRC Handbook of Chemistry and Physics 76th ed. 1995 CRC Press New York
42. H. Zhu, S.J. Paddison, and T.A. Zawodzinski Effect of ligand, support and solvent on the O2 binding of nonprecious metal catalysts: an Ab initio study ECS Transactions 45 2012 97
43. G. Lalande, R. Cote, D. Guay, J.P. Dodelet, L.T. Weng, and P. Bertrand Is nitrogen important in the formulation of Fe-based catalysts for oxygen reduction in solid polymer fuel cells? Electrochimica Acta 42 1997 1379
44. J. Ozaki, S. Tanifuji, A. Furuichi, and K. Yabutsuka Enhancement of oxygen reduction activity of nanoshell carbons by introducing nitrogen atoms from metal phthalocyanines Electrochimica Acta 55 2010 1864
45. C. Medard, M. Lefevre, J.P. Dodelet, F. Jaouen, and G. Lindbergh Oxygen reduction by Fe-based catalysts in PEM fuel cell conditions: activity and selectivity of the catalysts obtained with two Fe precursors and various carbon supports Electrochimica Acta 51 2006 3202
46. F. Jaouen, S. Marcotte, J.P. Dodelet, and G. Lindbergh Oxygen reduction catalysts for polymer electrolyte fuel cells from the pyrolysis of iron acetate adsorbed on various carbon supports Journal of Physical Chemistry B 107 2003 1376
47. D. Villers, X. Jacques-Bedard, and J.P. Dodelet Fe-based catalysts for oxygen reduction in PEM fuel cells-Pretreatment of the carbon support Journal of the Electrochemical Society 151 2004 A1507
48. F. Jaouen, F. Charreteur, and J.P. Dodelet Fe-based catalysts for oxygen reduction in PEMFCs-Importance of the disordered phase of the carbon support Journal of the Electrochemical Society 153 2006 A689
49. 4-Macrocyclic Metal Complexes 2006 Springer New York
50. B. Minaev Environment friendly spin-catalysis for dioxygen activation Chemistry and Chemical Technology 4 2010 1
51. J.P. Randin Interpretation of relative electrochemical activity of various metal phthalocyanines for oxygen reduction reaction Electrochimica Acta 19 1974 83
52. J.K. Norskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and H. Jonsson Origin of the overpotential for oxygen reduction at a fuel-cell cathode Journal of Physical Chemistry B 108 2004 17886
53. D. Chu, and R.Z. Jiang Novel electrocatalysts for direct methanol fuel cells Solid State Ionics 148 2002 591