Modeling reaction pathways for hydrogen evolution and water dissociation on magnesium

Electrochimica Acta

Volumn 210, Issue , 2016, Pages 261-270

  Williams, Kristen S ^a   Rodriguez Santiago, Victor ^a,b   Andzelm, Jan W ^a  

^a U S ARMY RESEARCH LABORATORY   (United States)

^b NAVAL AIR SYSTEMS COMMAND   (United States)

Author keywords

Hydrogen Evolution Reaction; Kinetics; Magnesium; Modeling; Thermodynamics

Indexed keywords

CALCULATIONS; CORROSION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTROCHEMICAL CORROSION; ENZYME KINETICS; FREE ENERGY; GIBBS FREE ENERGY; HYDROGEN; KINETICS; MODELS; MOLECULES; REACTION KINETICS; REACTION RATES; THERMODYNAMICS;

ELECTROCHEMICAL REACTIONS; FIRST PRINCIPLES MODELS; HYDROGEN EVOLUTION REACTIONS; IN- SITU MONITORING; MAGNESIUM AND ITS ALLOYS; SUBSURFACE HYDROGENS; THERMODYNAMIC DRIVING FORCES; THERMODYNAMIC VARIABLES;

MAGNESIUM;

EID: 84973091568     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2016.04.128     Document Type: Article

References (57)

1. I.J. Polmear Light Alloys: From Traditional Alloys to Nanocrystals 4th ed. 2005 Elsevier/Butterworth-Heinemann Oxford
2. I.J. Polmear Light alloys - Metallurgy of the light metals 1989 Edward Arnold London
3. X. Chen, N. Birbilis, and T. Abbott Corrosion 67 2011 35005 35020
4. K. Gusieva, C.H.J. Davies, J.R. Scully, and N. Birbilis International Materials Reviews 60 2015 169 194
5. N. Birbilis, G. Williams, K. Gusieva, A. Samaniego, M.A. Gibson, and H.N. McMurray Electrochemistry Communications 34 2013 295 298
6. G.S. Frankel, A. Samaniego, and N. Birbilis Corros. Sci. 70 2013 104 111
7. G. Williams, N. Birbilis, and H.N. McMurray Electrochem. Communications 36 2013 1 5
8. G. Williams, and H. Neil McMurray J. Electrochem. Soc. 155 2008 C340 C349
9. J. Światowska, P. Volovitch, and K. Ogle Corros. Sci. 52 2010 2372 2378
10. R.M. Souto, A. Kiss, J. Izquierdo, L. Nagy, I. Bitter, and G. Nagy Electrochem. Communications 26 2013 25 28
11. M. Curioni Electrochim. Acta 120 2014 284 292
12. L. Rossrucker, K.J.J. Mayrhofer, G.S. Frankel, and N. Birbilis Journal of The Electrochemical Society 161 2014 C115 C119
13. S.H. Salleh, S. Thomas, J.A. Yuwono, K. Venkatesan, and N. Birbilis Electrochimica Acta 161 2015 144 152
14. D. Höche, C. Blawert, S.V. Lamaka, N. Scharnagl, C. Mendis, and M.L. Zheludkevich Physical Chemistry Chemical Physics 18 2016 1279 1291
15. K.D. Ralston, S. Thomas, G. Williams, and N. Birbilis Applied Surface Science 360 Part A 2016 342 348
16. S. Sharifi-Asl, and D.D. Macdonald Journal of The Electrochemical Society 160 2013 H382 H391
17. K.S. Williams, J.P. Labukas, V. Rodriguez-Santiago, and J.W. Andzelm Corrosion 71 2014 209 223
18. A.J. Du, S.C. Smith, X.D. Yao, and G.Q. Lu J. Phys. Chem. B 109 2005 18037 18041
19. M. Pozzo, and D. Alfè Phys. Rev. B 78 2008 245313
20. T. Vegge Phys. Rev. B 70 2004 035412
21. M. Pozzo, and D. Alfè Int. J. Hydrogen Energy 34 2009 1922 1930
22. M. Pozzo, and D. Alfè J. Phys. Condensed Matter 21 2009 095004
23. Y. Li, Y. Yang, Y. Wei, and P. Zhang Phys. Lett. A 374 2010 975 980
24. H. Lei, C. Wang, Y. Yao, Y. Wang, M. Hupalo, D. McDougall, M. Tringides, and K. Ho J. Chem. Phys. 139 2013 224702
25. Z.W. Wang, X.J. Guo, H.X. Zhang, and L. Li Advanced Materials Research 873 2013 114 120
26. Z.W. Wang, X.J. Guo, W. Yuan, and Z.Y. Ding Advanced Materials Research 873 2013 101 109
27. M. Chen, Z.Z. Cai, X.B. Yang, M. Zhu, and Y.J. Zhao Surf. Sci. 606 2012 L45 L49
28. A.J. Du, S.C. Smith, X.D. Yao, and G.Q. Lu J. Phys. Chem. B 110 2006 21747 21750
29. G. Wu, J. Zhang, Y. Wu, Q. Li, K. Chou, and X. Bao Appl. Surf. Sci. 255 2009 6338 6344
30. G. Wu, J. Zhang, Y. Wu, Q. Li, K. Chou, and X. Bao Appl. Surf. Sci. 256 2009 46 51
31. Y.F. Li, Y. Yang, B. Sun, H.Z. Song, Y.H. Wei, and P. Zhang Chinese Phys. B 19 2010 058201
32. G.X. Wu, S.X. Liu, J.Y. Zhang, Y.Q. Wu, Q. Li, K.C. Chou, and X.H. Bao Transactions of Nonferrous Metals Society of China 19 2009 383 388
33. A.J. Du, S.C. Smith, X.D. Yao, and G.Q. Lu J. Phys. Chem. B 110 2006 1814 1819
34. S. Banerjee, C.G.S. Pillai, and C. Majumder J. Chem. Phys. 129 2008 174703
35. S. Banerjee, C.G.S. Pillai, and C. Majumder J. Phys. Chem. C 113 2009 10574 10579
36. G. Wu, J. Zhang, Y. Wu, Q. Li, K. Chou, and X. Bao Appl. Phys. A 102 2011 739 745
37. M. Pozzo, D. Alfè, A. Amieiro, S. French, and A. Pratt The Journal of Chemical Physics 128 2008 094703
38. J. Andzelm, R.D. King-Smith, and G. Fitzgerald Chem. Phys. Lett. 335 2001 321 326
39. L. Bengtsson Phys. Rev. B 59 1999 12301 12304
40. J. Neugebauer, and M. Scheffler Phys. Rev. B 46 1992 16067 16080
41. B. Delley Molecular Simulation 32 2006 117 123
42. D. McQuarrie, and J. Simon Physical Chemistry: A Molecular Approach 1997 University Science Books Herndon, VA
43. C. Peng, and H. Bernhard Schlegel Israel Journal of Chemistry 33 1993 449 454
44. G. Henkelman, G. Jóhannesson, and H. Jónsson Methods for Finding Saddle Points and Minimum Energy Paths S. Schwartz, Theoretical Methods in Condensed Phase Chemistry vol. 5 2002 Springer Netherlands 269 302
45. B. Delley J. Chem. Phys. 92 1990 508 517
46. B. Delley J. Chem. Phys. 113 2000 7756 7764
47. B. Delley J. Phys. Chem. 100 1996 6107 6110
48. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
49. P. Fuentealba, L.v. Szentpaly, H. Preuss, and H. Stoll J. Phys. B Atomic Molecular Phys. 18 1985 1287
50. M. Weinert, and J.W. Davenport Phys. Rev. B 45 1992 13709 13712
51. B. Delley P. Politzer, J.M. Seminario, Modern Density Functional Theory: A Tool For Chemistry vol. 2 1995 Elsevier Science 221
52. P.T. Sprunger, and E.W. Plummer Chemical Physics Letters 187 1991 559 564
53. G. Kresse, and J. Furthmüller Physical Review B 54 1996 11169 11186
54. T. Jiang, L.X. Sun, and W.X. Li Phys. Rev. B 81 2010 035416
55. D.S. Larsen, and J.K. Norskov Journal of Physics F Metal Physics 9 1979 1975
56. Y. Li, P. Zhang, B. Sun, Y. Yang, and Y. Wei J. Chem. Phys. 131 2009 034706
57. M. Kappes, M. Iannuzzi, and R.M. Carranza Journal of The Electrochemical Society 160 2013 C168 C178