First principles study of oxygen reduction reaction mechanisms on N-doped graphene with a transition metal support

Electrochimica Acta

Volumn 140, Issue , 2014, Pages 225-231

  Noh, Seung Hyo ^a   Kwak, Do Hyun ^b   Seo, Min Ho ^c   Ohsaka, Takeo ^a   Han, Byungchan ^b  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

^b Daegu Gyeongbuk Institute of Science and Technology   (South Korea)

^c UNIVERSITY OF WATERLOO   (Canada)

Author keywords

Density functional theory; First principles; Graphene; N doped graphene on 3d metal; Polymer electrolyte membrane fuel cell

Indexed keywords

DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ELECTROLYTIC REDUCTION; ELECTRONIC STRUCTURE; MOLECULES; OXYGEN; PROTON EXCHANGE MEMBRANE FUEL CELLS (PEMFC); TRANSITION METALS; GRAPHENE;

3D METALS; CHEMICAL INTERACTIONS; FIRST PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES STUDY; FREE-ENERGY DIAGRAMS; METALLIC SUPPORT; OXYGEN REDUCTION REACTION; N-DOPED;

GRAPHENE; DENSITY FUNCTIONAL THEORY;

EID: 84906946573     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2014.03.076     Document Type: Article

References (58)

1. A.K. Geim, and K.S. Novoselov Nat. Mater. 6 2007 183 191
2. C. Chen, S. Rosenblatt, K.I. Bolotin, W. Kalb, P. Kim, I. Kymissis, H.L. Stormer, T.F. Heinz, and J. Hone Nat. Nanotechnol. 4 2009 861 867
3. G. Wu, and P. Zelenay Acc. Chem. Res. 46 2013 1878 1889
4. C. He, S. Desai, G. Brown, and S. Bollepalli Electrochem. Soc. Interface. 14 2005 41 46
5. Y. Wang, K.S. Chen, J. Mishler, S.C. Cho, and X.C. Adroher Appl. Energ. 88 2011 981 1007
6. M. Doyle, G. Rajendran, W. Vielstich, H. Gasteiger, and A. Lamm Handbook of Fuel Cells Fundamentals, Technology and Applications 2003 John Wiley & Sons New Jersey, U.S.A
7. J.K. Seo, A. Khetan, M.H. Seo, H. Kim, and B. Han J. Power Sources 238 2013 137 143
8. M.H. Seo, S.M. Choi, J.K. Seo, S.H. Noh, W.B. Kim, and B. Han Appl. Catal. B-Environ. 129 2013 163 171
9. V.R. Stamenkovic, B.S. Mun, M. Arenz, K.J. Mayrhofer, C.A. Lucas, G. Wang, P.N. Ross, and N.M. Markovic Nat. Mater. 6 2007 241 247
10. H.-Y. Su, X.-K. Gu, X. Ma, Y.-H. Zhao, X.-H. Bao, and W.-X. Li Catal. Today. 165 2011 89 95
11. S.H. Noh, M.H. Seo, J.K. Seo, P. Fischer, and B. Han Nanoscale 5 2013 8625 8633
12. H.R. Colón-Mercado, H. Kim, and B.N. Popov Electrochem. Commun. 6 2004 795 799
13. M. Watanabe, K. Tsurumi, T. Mizukami, T. Nakamura, and P. Stonehart J. Electrochem. Soc. 141 1994 2659 2668
14. J. Zhang, F. Lima, M. Shao, K. Sasaki, J. Wang, J. Hanson, and R. Adzic J. Phys. Chem. B 109 2005 22701 22704
15. L. Tang, B. Han, K. Persson, C. Friesen, T. He, K. Sieradzki, and G. Ceder J. Am. Chem. Soc. 132 2009 596 600
16. D. Geng, Y. Chen, Y. Chen, Y. Li, R. Li, X. Sun, S. Ye, and S. Knights Energ. Environ. Sci. 4 2011 760 764
17. C.H. Choi, S.H. Park, and S.I. Woo ACS Nano 6 2012 7084 7091
18. F. Studt Catal. Lett. 143 2013 58 60
19. K.A. Kurak, and A.B. Anderson J. Phys. Chem. C 113 2009 6730 6734
20. Y. Okamoto Appl. Surf. Sci. 256 2009 335 341
21. Y. Wang, Y. Shao, D.W. Matson, J. Li, and Y. Lin ACS Nano 4 2010 1790 1798
22. H. Kim, K. Lee, S.I. Woo, and Y. Jung Phys. Chem. Chem. Phys. 13 2011 17505 17510
23. Y. Zheng, Y. Jiao, M. Jaroniec, Y. Jin, and S.Z. Qiao Small 8 2012 3550 3566
24. H. Wang, T. Maiyalagan, and X. Wang ACS Catal. 2 2012 781 794
25. L. Demarconnay, C. Coutanceau, and J.-M. Léger Electrochim. Acta 49 2004 4513 4521
26. M. Lefèvre, E. Proietti, F. Jaouen, and J.-P. Dodelet Science 324 2009 71 74
27. H. Niwa, K. Horiba, Y. Harada, M. Oshima, T. Ikeda, K. Terakura, J.-i. Ozaki, and S. Miyata J. Power Sources 187 2009 93 97
28. H.T. Chung, J.H. Won, and P. Zelenay Nat. Commun. 4 2013 1922
29. M. Weser, E. Voloshina, K. Horn, and Y.S. Dedkov Phys. Chem. Chem. Phys. 13 2011 7534 7539
30. A. Gutés, B. Hsia, A. Sussman, W. Mickelson, A. Zettl, C. Carraro, and R. Maboudian Nanoscale 4 2012 438 440
31. S. Böttcher, M. Weser, Y.S. Dedkov, K. Horn, E.N. Voloshina, and B. Paulus Nanoscale Res. Lett. 6 2011 1 7
32. R. Singh Raman, P. Chakraborty Banerjee, D.E. Lobo, H. Gullapalli, M. Sumandasa, A. Kumar, L. Choudhary, R. Tkacz, P.M. Ajayan, and M. Majumder Carbon 50 2012 4040 4045
33. S. Chen, L. Brown, M. Levendorf, W. Cai, S.-Y. Ju, J. Edgeworth, X. Li, C.W. Magnuson, A. Velamakanni, and R.D. Piner ACS Nano 5 2011 1321 1327
34. N. Kirkland, T. Schiller, N. Medhekar, and N. Birbilis Corros. Sci. 56 2012 1 4
35. D. Prasai, J.C. Tuberquia, R.R. Harl, G.K. Jennings, and K.I. Bolotin ACS Nano 6 2012 1102 1108
36. B. Hammer, and J.K. Nørskov Adv. Catal. 45 2000 71 129
37. J.K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J.R. Kitchin, T. Bligaard, and H. Jonsson J. Phys. Chem. B 108 2004 17886 17892
38. J. Greeley, I. Stephens, A. Bondarenko, T.P. Johansson, H.A. Hansen, T. Jaramillo, J. Rossmeisl, I. Chorkendorff, and J.K. Nørskov Nat. Chem. 1 2009 552 556
39. Z.-H. Sheng, L. Shao, J.-J. Chen, W.-J. Bao, F.-B. Wang, and X.-H. Xia ACS Nano 5 2011 4350 4358
40. X. Li, H. Wang, J.T. Robinson, H. Sanchez, G. Diankov, and H. Dai J. Am. Chem. Soc. 131 2009 15939 15944
41. R.I. Jafri, N. Rajalakshmi, and S. Ramaprabhu J. Mater. Chem. 20 2010 7114 7117
42. M.P. Punkkinen, Q.-M. Hu, S.K. Kwon, B. Johansson, J. Kollár, and L. Vitos Philos. Mag. 91 2011 3627 3640
43. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
44. P.E. Blöchl Phys. Rev. B 50 1994 17953
45. J. Hafner J. Comput. Chem. 29 2008 2044 2078
46. J.P. Perdew, K. Burke, and Y. Wang Phys. Rev. B 54 1996 16533
47. Y. Mao, J. Yuan, and J. Zhong J. Phys. Condens. Matter. 20 2008 115209
48. D. Odkhuu, D. Shin, R.S. Ruoff, and N. Park Sci. Rep 3 2013
49. S.-F. Huang, K. Terakura, T. Ozaki, T. Ikeda, M. Boero, M. Oshima, J.-i. Ozaki, and S. Miyata Phys. Rev. B 80 2009 235410
50. P.V. Medeiros, A.J. Mascarenhas, F. de Brito Mota, and C.M.C. de Castilho Nanotechnology 21 2010 485701
51. G. Henkelman, A. Arnaldsson, and H. Jónsson Comp. Mater. Sci. 36 2006 354 360
52. L. Yu, X. Pan, X. Cao, P. Hu, and X. Bao J. Catal. 282 2011 183 190
53. B. Han, V. Viswanathan, and H. Pitsch J. Phys. Chem. C 116 2012 6174 6183
54. R.F. De Morais, P. Sautet, D. Loffreda, and A.A. Franco Electrochim. Acta 56 2011 10842 10856
55. P. Atkins, and J. De Paula Physical Chemistry eight ed. 2006 Oxford University Press Oxford, UK
56. J. Rossmeisl, Z.-W. Qu, H. Zhu, G.-J. Kroes, and J.K. Nørskov Journal of Electroanalytical Chemistry 607 2007 83 89
57. Y. Bessekhouad, D. Robert, and J.-V. Weber Catal. Today. 101 2005 315 321
58. K. Nagaveni, M. Hegde, and G. Madras J. Phys. Chem. B 108 2004 20204 20212