DFT study of the oxygen reduction reaction on iron, cobalt and manganese macrocycle active sites

International Journal of Hydrogen Energy

Volumn 39, Issue 36, 2014, Pages 21538-21546

  Flyagina, I S ^a   Hughes, K J ^a   Pourkashanian, M ^a   Ingham, D B ^a  

^a UNIVERSITY OF LEEDS   (United Kingdom)

Author keywords

Catalyst active sites; Density functional theory; Oxygen reduction reaction; Transition metal macrocycles

Indexed keywords

ATOMS; CARBON; CATALYSTS; COBALT; DENSITY FUNCTIONAL THEORY; ELECTROLYTES; ELECTROLYTIC REDUCTION; FUEL CELLS; IRON; MANGANESE; METALS; OXYGEN; POLYELECTROLYTES; POTENTIAL ENERGY; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC); REACTION INTERMEDIATES; TRANSITION METALS;

ACTIVATION BARRIERS; ACTIVE SITE; CENTRAL ATOM; MACROCYCLES; NON-PRECIOUS METALS; OXYGEN REDUCTION; OXYGEN REDUCTION REACTION; POTENTIAL ENERGY PROFILES;

CATALYST ACTIVITY;

EID: 84947799466     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2014.09.075     Document Type: Article

References (25)

1. E. Proietti, F. Jaouen, M. Lefèvre, N. Larouche, J. Tian, J. Herranz et al. Iron-based cathode catalyst with enhanced power density in polymer electrolyte membrane fuel cells Nature Communications 2 2011 416
2. G. Wu, K.L. More, C.M. Johnston, P. Zelenay High-performance electrocatalysts for oxygen reduction derived from polyaniline, iron, and cobalt Science 332 2011 443 447
3. 4 chelates. Reversible potentials for the intermediate steps from quantum theory J Phys Chem B 108 2004 5031 5035
4. F. Calle-Vallejo, J.I. Martínez, J. Rossmeisl Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions Phys Chem Chem Phys 13 2011 15639
5. X. Chen, F. Li, X. Wang, S. Sun, D. Xia Density functional theory study of the oxygen reduction reaction on a cobalt-polypyrrole composite catalyst J Phys Chem C 116 2012 12553 12558
6. X. Chen, S. Sun, X. Wang, F. Li, D. Xia DFT study of polyaniline and metal composites as nonprecious metal catalysts for oxygen reduction in fuel cells J Phys Chem C 116 2012 22737 22742
7. G. Wang, N. Ramesh, A. Hsu, D. Chu, R. Chen Density functional theory study of the adsorption of the oxygen molecule o iron phthalocyannine and cobalt phthalocyannine Mol Simul 34 2008 1051 1056
8. W. Orellana Metal-phthalocyannine functionalized carbon nanotubes as catalyst for the oxygen reduction reaction: a theoretical study Chem Phys Letters 541 2012 81 84
9. H. He, Y. Lei, C. Xiao, D. Chu, R. Chen, G. Wang Molecular and electronic structures of transition metal macrocyclic complexes as related to catalyzing oxygen reduction reactions: a density functional theory study Chem C 116 2012 16038 16046
10. M. Lefevre, E. Proietti, F. Jaouen, J.P. Dodelet Iron-based catalysts with improved oxygen reduction activity in polymer electrolyte fuel cells Science 324 2009 71 74
11. G. Liu, X. Li, P. Ganesan, 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 2858
12. J. Feng, Y. Liang, H. Wang, Y. Li, B. Zhang, J. Zhou et al. Engineering manganese oxide/nanocarbon hybrid materials for oxygen reduction electrocatalysis Nano Res 5 2012 718 725
13. Z. Yang, X. Zhou, H. Nie, Z. Yao, S. Huang Facile construction of manganese oxide doped carbon nanotube catalysts with high activity for oxygen reduction reaction and investigations into the origin of their of their activity enhancement ACS Appl Mater Interfaces 3 2011 2601 2606
14. Y. Tan, C. Xu, G. Chen, X. Fang, N. Zheng, Q. Xie Facile synthesis of manganese-oxide-containing mesoporous nitrogen-doped carbon for efficient oxygen reduction Adv Funct Mater 22 2012 4584 4591
15. 2 catalysts for oxygen reduction reaction and their applications in microbial fuel cells Biosens Bioelectron 26 2011 4728 4732
16. M. Lu, L. Guo, S. Kharkwal, H. Wu, H.Y. Ng, S.F.Y. Li Manganese-poypyrrole-carbon nanotube, a new oxygen reduction catalyst for air-cathode microbial fuel cells J Power Sources 221 2013 381 386
17. L.N. Ramavathu, K.K. Maniam, K. Gopalram, R. Chetty Effect of pyrolysis temperature on cobalt phthalocyannine supported on carbon nanotubes for oxygen reduction reaction J Appl Electrochem 42 2012 945 951
18. L. Ding, X. Dai, R. Lin, H. Wang, J. Qiao Electrochemical performance of carbon-supported Co-phthalocyannine modified with co-added metals (M=Fe, Co, Ni, V) for oxygen reduction reaction J Electrochem Soc 159 2012 F577 F584
19. S. Wirth, F. Harnisch, A. Quade, M. Brüser, V. Brüser, U. Schröder et al. Enhanced activity of non-noble metal electrocatalysts for the oxygen reduction reaction using low temperature plasma treatment Plasma Process Polym 8 2011 914 922
20. M. Yuasa, T. Kondo, D. Mori, S. Arikawa Investigation of macromolecule-metal complexes as cathode catalyst in polymer electrolyte membrane fuel cell system Polymers Adv Technol 22 2011 1235 1241
21. 4 centers J Phys Chem C 112 2008
22. S.-T. Chang, C.-H. Wang, H.-Y. Du, H.-C. Hsu, C.-M. Kang, C.-C. Chen et al. Vitalizing fuel cells with vitamins: pyrolyzed vitamin B12 as a non-precious catalyst for enhanced oxygen reduction reaction of polymer electrolyte fuel cells Energy & Environ Sci 5 2012 5305
23. F. Jaouen, S. Marcotte, J.-P. Dodelet, G. Lindbergh Oxygen reduction catalysts for polymer electrolyte fuel cells from the pyrolysis of iron acetate adsorbed on various carbon supports J Phys Chem B 107 2003
24. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman et al. Gaussian 09, revision D.01 I. Gaussian 2009 Pittsburgh, PA
25. A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J Chem Phys 98 1993 5648 5652