Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

Catalysis Today

Volumn 202, Issue 1, 2013, Pages 98-104

  Fang, Ya Hui ^a,b   Wei, Guang Feng ^b   Liu, Zhi Pan ^b  

^a SHANGHAI INSTITUTE OF TECHNOLOGY   (China)

^b FUDAN UNIVERSITY   (China)

Author keywords

CO electrooxidation; Differential capacitance; Electrochemistry; First principles periodic continuum solvation method; Potential of zero charge

Indexed keywords

ATOMIC LEVELS; CATALYTIC REACTIONS; CO ELECTROOXIDATION; DIFFERENTIAL CAPACITANCE; DOUBLE LAYERS; DYNAMIC PHENOMENA; ELECTROCHEMICAL PHENOMENA; ELECTRODE/ELECTROLYTE INTERFACES; FIRST PRINCIPLES PERIODIC CONTINUUM SOLVATION METHOD; FIRST-PRINCIPLES CALCULATION; METAL ELECTRODES; OH REACTION; POTENTIAL OF ZERO CHARGE; PT ELECTRODE; THEORETICAL FRAMEWORK; THEORETICAL MODELING; THEORETICAL RESULT; THEORETICAL VALUES;

ASSOCIATION REACTIONS; CAPACITANCE; CATALYSIS; ELECTROCHEMISTRY; ELECTROOXIDATION; PLATINUM; SOLVATION;

CALCULATIONS;

EID: 84870509452     PISSN: 09205861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cattod.2012.04.055     Document Type: Article

References (62)

1. A.J. Bard, and L.R. Faulkner Electrochemical Methods - Fundamentals and Applications 2nd ed. 2001 John Wiley & Sons New York
2. P. Ramirez, A. Granero, R. Andreu, A. Cuesta, W.H. Mulder, and J.J. Calvente Electrochemistry Communications 10 2008 1548
3. K.A. Soliman, and L.A. Kibler Electrochimica Acta 52 2007 5654
4. M. Ozawa, and M. Hattori Journal of Alloys and Compounds 408 2006 560
5. A.M. El-Aziz, R. Hoyer, L.A. Kibler, and D.M. Kolb Electrochimica Acta 51 2006 2518
6. M. Zic Journal of Electroanalytical Chemistry 584 2005 215
7. G. Gouy Journal de Physique et Le Radium 9 1910 457
8. D.L. Chapman Philosophical Magazine 25 1913 475
9. O. Stern Zeitschrift für Elektrochemie 30 1924 508
10. T. Iwasita, and X.H. Xia Journal of Electroanalytical Chemistry 411 1996 95
11. N. Garcia-Araez, V. Climent, E. Herrero, J.M. Feliu, and J. Lipkowski Electrochimica Acta 51 2006 3787
12. A. Cuesta Surface Science 572 2004 11
13. K.L. Yang, S. Yiacoumi, and C. Tsouris Journal of Chemical Physics 117 2002 337
14. M. Vossen, and F. Forstmann Journal of Chemical Physics 101 1994 2379
15. A. Kramer, M. Vossen, and F. Forstmann Journal of Chemical Physics 106 1997 2792
16. I. Borukhov, D. Andelman, and H. Orland Physical Review Letters 79 1997 435
17. A. Abrashkin, D. Andelman, and H. Orland Physical Review Letters 99 2007 077801
18. M.S. Kilic, M.Z. Bazant, and A. Ajdari Physical Review E 75 2007 021503
19. E. Spohr, and K. Heinzinger Electrochimica Acta 33 1988 1211
20. J.W. Halley, A. Mazzolo, Y. Zhou, and D. Price Journal of Electroanalytical Chemistry 450 1998 273
21. O. Sugino, I. Hamada, M. Otani, Y. Morikawa, T. Ikeshoji, and Y. Okamoto Surface Science 601 2007 5237
22. S. Schnur, and A. Gross New Journal of Physics 11 2009 25003
23. A.Y. Lozovoi, A. Alavi, J. Kohanoff, and R.M. Lynden-Bell Journal of Chemical Physics 115 2001 1661
24. J.S. Filhol, and M. Neurock Angewandte Chemie International Edition 45 2006 402
25. E. Skulason, V. Tripkovie, M.E. Bjorketun, S. Gudmundsdottir, G. Karlberg, J. Rossmeisl, T. Bligaard, H. Jonsson, and J.K. Norskov Journal of Physical Chemistry C 114 2010 18182
26. C.D. Taylor, and M. Neurock Current Opinion in Solid State and Materials Science 9 2005 49
27. S. Trasatti, and E. Lust Modern aspects of electrochemistry A.E.B. White, J.O'M.B.E. Conway, The Potential of Zero Charge vol. 33 2002 Kluwer Academic/Plenum Publishers New York, Boston, Dordrecht, London, Moscow 1 303
28. C.D. Taylor, R.G. Kelly, and M. Neurock Journal of Electroanalytical Chemistry 607 2007 167
29. R. Jinnouchi, and A.B. Anderson Physical Review B 77 2008 245417
30. Y.H. Fang, and Z.P. Liu Journal of the American Chemical Society 132 2010 18214
31. R. Jinnouchi, and A.B. Anderson Journal of Physical Chemistry C 112 2008 8747
32. Y.F. Li, Z.P. Liu, L.L. Liu, and W.G. Gao Journal of the American Chemical Society 132 2010 13008
33. J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sanchez-Portal Journal of Physics: Condensed Matter 14 2002 2745
34. J. Junquera, O. Paz, D. Sanchez-Portal, and E. Artacho Physical Review B 64 2001 235111
35. N. Troullier, and J.L. Martins Physical Review B 43 1991 1993
36. J.P. Perdew, K. Burke, and M. Ernzerhof Physical Review Letters 77 1996 3865
37. S. Garcia-Gil, A. Garcia, N. Lorente, and P. Ordejon Physical Review B 79 2009 5441
38. H.F. Wang, and Z.P. Liu Journal of the American Chemical Society 130 2008 10996
39. C. Shang, and Z.P. Liu Journal of Chemical Theory and Computation 6 2010 1136
40. Y.H. Fang, and Z.P. Liu Journal of Physical Chemistry C 113 2009 9765
41. H.F. Wang, and Z.P. Liu Journal of Physical Chemistry C 113 2009 17502
42. J.L. Fattebert, and F. Gygi Journal of Computational Chemistry 23 2002 662
43. C.J. Cramer, and D.G. Truhlar Chemical Reviews 99 1999 2161
44. Y.H. Fang, and Z.P. Liu Journal of Physical Chemistry C 114 2010 4057
45. B. Fornberg, and D.M. Sloan Acta Numerica 3 1994 203
46. S. Trasatti Electrochimica Acta 36 1991 1659
47. V. Climent, G.A. Attard, and J.M. Feliu Journal of Electroanalytical Chemistry 532 2002 67
48. T. Pajkossy, and D.M. Kolb Electrochemistry Communications 5 2003 283
49. J.L.F. Da Silva, C. Stampfl, and M. Scheffler Surface Science 600 2006 703
50. D.R. Lide CRC Handbook of Chemistry and Physics 84th ed. 2003-2004 CRC Press
51. P. Brault, H. Range, J. Toennies, and C. Woll Zeitschrift fur Physikalische Chemie 198 1997 1
52. D.M. Kolb Angewandte Chemie International Edition 40 2001 1162
53. J.O.M. Bockris, and S.U.M. Khan Quantum Electrochemistry 1979 Plenum Press New York, London
54. D.C. Grahame Chemical Reviews 41 1947 441
55. N.P. Lebedeva, M.T.M. Koper, J.M. Feliu, and R.A. van Santen Journal of Electroanalytical Chemistry 524 2002 242
56. D.S. Strmcnik, D.V. Tripkovic, D. van der Vliet, K.C. Chang, V. Komanicky, H. You, G. Karapetrov, J.P. Greeley, V.R. Stamenkovic, and N.M. Markovic Journal of the American Chemical Society 130 2008 15332
57. A. Lopez-Cudero, A. Cuesta, and C. Gutierrez Journal of Electroanalytical Chemistry 586 2006 204
58. I. Villegas, and M.J. Weaver Journal of Chemical Physics 101 1994 1648
59. M.B. Song, K. Yoshimi, and M. Ito Chemical Physics Letters 263 1996 585
60. M.J. Weaver, S.Z. Zou, and C. Tang Journal of Chemical Physics 111 1999 368
61. X.Q. Gong, Z.P. Liu, R. Raval, and P. Hu Journal of the American Chemical Society 126 2004 8
62. X.Q. Gong, P. Hu, and R. Raval Journal of Chemical Physics 119 2003 6324