Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations

Surface Science

Volumn 606, Issue 3-4, 2012, Pages 516-522

  Jeon, Byoungseon ^a   Ko, Changhyun ^a   Van Duin, Adri C T ^b   Ramanathan, Shriram ^a  

^a HARVARD UNIVERSITY   (United States)

^b The Pennsylvania State University   (United States)

Author keywords

Compositional stability; Reactive molecular dynamics; ReaxFF; Vanadium oxide

Indexed keywords

BULK CRYSTALLINE; COMPOSITIONAL STABILITY; KINETIC PHENOMENA; MODELING AND SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; OXIDATION RATES; OXIDE GROWTH; PAIR DISTRIBUTION FUNCTIONS; REAXFF; SIMULATION CONFIGURATION; SURFACE ORIENTATION; SURFACE OXIDATIONS; SURFACE STOICHIOMETRY; THIN-FILM STRUCTURE; VANADIUM DIOXIDE; VANADIUM OXIDE; VANADIUM OXIDES;

CHARGE DISTRIBUTION; CHEMICAL STABILITY; COMPUTER SIMULATION; DISTRIBUTION FUNCTIONS; DYNAMICS; GROWTH KINETICS; OXIDES; STABILITY; STOICHIOMETRY; THIN FILMS; VANADIUM; VANADIUM COMPOUNDS;

MOLECULAR DYNAMICS;

EID: 84855463379     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2011.11.021     Document Type: Article

References (33)

1. E. Mamedov, and V.C. Corberán Appl. Catal., A 127 1-2 1995 1 10.1016/0926-860X(95)00056-9
2. P. Courtine, and E. Bordes Appl. Catal., A 157 1-2 1997 45 10.1016/S0926-860X(97)00020-3
3. B.M. Weckhuysen, and D.E. Keller Catal. Today 78 1-4 2003 25 10.1016/S0920-5861(02)00323-1
4. K. West, B. Zachau-Christiansen, T. Jacobsen, and S. Atlung J. Power Sources 14 1-3 1985 235 10.1016/0378-7753(85)88036-8
5. S. Shin, S. Suga, M. Taniguchi, M. Fujisawa, H. Kanzaki, A. Fujimori, H. Daimon, Y. Ueda, K. Kosuge, and S. Kachi Phys. Rev. B 41 8 1990 4993 10.1103/PhysRevB.41.4993
6. J.-S. Bae, and S.-I. Pyun J. Alloys Compd. 217 1 1995 52 10.1016/0925-8388(94)01288-S
7. J. Swiatowska-Mrowiecka, V. Maurice, S. Zanna, L. Klein, and P. Marcus Electrochim. Acta 52 18 2007 5644 10.1016/j.electacta.2006.12.050 (Pubitemid 46602204)
8. C.H. Griffiths, and H.K. Eastwood J. Appl. Phys. 45 5 1974 2201 10.1063/1.1663568
9. H. Bosch, B.J. Kip, J.G. van Ommen, and P.J. Gellings J. Chem. Soc., Faraday Trans. 1 80 1984 2479 10.1039/F19848002479
10. M.G. Krishna, Y. Debauge, and A.K. Bhattacharya Thin Solid Films 312 1-2 1998 116 10.1016/S0040-6090(97)00717-7
11. D. Su, and R. Schlögl Catal. Lett. 83 2002 115 10.1023/A: 1021042232178
12. H. Katzke, P. Tolédano, and W. Depmeier Phys. Rev. B 68 2 2003 024109 10.1103/PhysRevB.68.024109
13. J. Haber, M. Witko, and R. Tokarz Appl. Catal., A 157 1-2 1997 3 10.1016/S0926-860X(97)00017-3
14. M. Calatayud, J. Andrés, and A. Beltrán J. Phys. Chem. A 105 42 2001 9760 10.1021/jp011535x (Pubitemid 35378529)
15. T. Reeswinkel, D. Music, and J.M. Schneider J. Phys. Condens. Matter 21 14 2009 145404
16. B. Jeon, S.K. Sankaranarayanan, and S. Ramanathan J. Phys. Chem. C 115 14 2011 6571
17. B. Jeon, S.K.R.S. Sankaranarayanan, A.C.T. van Duin, and S. Ramanathan J. Chem. Phys. 134 23 2011 234706 10.1063/1.3599090
18. B. Jeon, S. Sankaranarayanan, A.C.T. van Duin, and S. Ramanathan Phil. Mag. 91 32 2011 4073 10.1080/14786435.2011.598881
19. A.C.T. van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard J. Phys. Chem. A 105 41 2001 9396 10.1021/jp004368u
20. A.C.T. van Duin, A. Strachan, S. Stewman, Q. Zhang, X. Xu, and W.A. Goddard J. Phys. Chem. A 107 19 2003 3803 10.1021/jp0276303
21. W.J. Mortier, S.K. Ghosh, and S. Shankar J. Am. Chem. Soc. 108 15 1986 4315
22. K. Chenoweth, A.C.v. Duin, P. Persson, M.-J. Cheng, J. Oxgaard, and W.A. Goddard III J. Phys. Chem. C 112 37 2008 14645 10.1021/jp802134x pMID: 18652441
23. D.B. McWhan, M. Marezio, J.P. Remeika, and P.D. Dernier Phys. Rev. B 10 2 1974 490 10.1103/PhysRevB.10.490
24. R.E. Newnham, and Y.M. de Haan Z. Kristallogr. 117 1962 235
25. R. Enjalbert, and J. Galy Acta Crystallogr. C 42 11 1986 1467 10.1107/S0108270186091825
26. K.-A. Wilhelmi, K. Waltersson, and L. Kihlborg Acta Chem. Scand. 25 7 1971 2675
27. G. Gopalakrishnan, and S. Ramanathan J. Mater. Sci. 46 2011 5768 10.1007/s10853-011-5532-6
28. J. Mendialdua, R. Casanova, and Y. Barbaux J. Electron. Spectrosc. Relat. Phenom. 71 3 1995 249 10.1016/0368-2048(94)02291-7
29. R. Lindström, V. Maurice, H. Groult, L. Perrigaud, S. Zanna, C. Cohen, and P. Marcus Electrochim. Acta 51 23 2006 5001 10.1016/j.electacta.2006. 01.049
30. C. Kittel Introduction to Solid State Physics 1996 Wiley
31. A. Hasnaoui, O. Politano, J. Salazar, G. Aral, R.K.a, A. Nakano, and P. Vashishta Surf. Sci. 579 1 2005 47 10.1016/j.susc.2005.01.043 (Pubitemid 40324865)
32. R. Lindström, V. Maurice, S. Zanna, L. Klein, H. Groult, L. Perrigaud, C. Cohen, and P. Marcus Surf. Interface Anal. 38 1 2006 6 10.1002/sia.2141 (Pubitemid 43084771)
33. E.A. Gulbransen, and K.F. Andrew J. Electrochem. Soc. 97 11 1950 396 10.1149/1.2777900