Ab initio study of the chemical states of water on Cr2O3(0 0 0 1): From the isolated molecule to saturation coverage

Surface Science

Volumn 603, Issue 16, 2009, Pages 2484-2493

  Costa, Dominique ^a   Sharkas, Kamal ^a   Islam, Mazharul M ^a   Marcus, Philippe ^a  

^a CNRS   (France)

Author keywords

Ab initio; Adsorption; Cr2O3; DFT + U; Dissociation; Frequency; Water

Indexed keywords

AB INITIO; AB INITIO STUDY; AB-INITO; ACID BASE; ATOMISTIC THERMODYNAMICS; CHEMICAL STATE; COORDINATION NUMBER; COORDINATION SPHERE; CR ATOMS; CR2O3; DFT + U; DISSOCIATIVE STATE; EXPERIMENTAL DATA; FREQUENCY; H-BOND NETWORK; ISOLATED MOLECULES; OH GROUP; ORBITALS; PERIODIC DFT; ROOM TEMPERATURE; SATURATION COVERAGE; SURFACE OXYGEN; SURFACE TERMINATION; TWO-STATE; WATER ADSORPTION; WATER NETWORKS; WATER PRESSURES;

ACTIVATION ENERGY; ADSORPTION; ATOMS; DISSOCIATION; MOLECULAR DYNAMICS; OXYGEN; PROBABILITY DENSITY FUNCTION; STABILIZATION; SULFUR COMPOUNDS; TWO DIMENSIONAL;

CHROMIUM;

EID: 68149119247     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.05.037     Document Type: Article

References (48)

1. Henderson M.A. Surf. Sci. Rep. 46 (2002) 5
2. Al-Abadleh H.A., and Grassian V.H. Surf. Sci. Rep. 52 (2003) 63
3. Goniakowski J., Finocchi F., and Noguera C. Rep. Prog. Phys. 71 (2008) 016501
4. In: Somorjai G.A. (Ed). Introduction to Surface Chemistry and Catalysis (1994), Wiley, New York
5. In: Marcus P., and Oudar J. (Eds). Corrosion Mechanisms in Theory and Practice (2001), Marcel Dekker, New York
6. In: Marcus P. (Ed). Corrosion Mechanisms in Theory and Practice. Second ed. (2002), Marcel Dekker Inc., New York
7. Sharrock M.P. IEEE Trans. Magn. 25 (1989) 4374
8. Yang W.-P., Costa D., and Marcus P. J. Electrochem. Soc. 141 (1994) 111
9. Yang W.-P., Costa D., and Marcus P. J. Electrochem. Soc. 141 (1994) 2669
10. Maurice V., Yang W.-P., and Marcus P. J. Electrochem. Soc. 143 (1996) 1182
11. D. Costa, W.-P. Yang, P. Marcus, in: H.J. Mathieu, B. Reihl, D. Briggs (Eds.), ECASIA'95: Proceedings of the Sixth European Conference on Applications of Surface and Interface Analysis, John wiley & Sons Ltd., 1996, p. A43.
12. Maurice V., Yang W.-P., and Marcus P. J. Electrochem. Soc. 141 (1994) 3016
13. Maurice V., Cadot S., and Marcus P. Surf. Sci. 458 (2000) 195
14. Bender M., Eherlich D., Yakovkin I.N., Rohr F., Baümer M., Kuhlenbeck H., Freund H.-J., and Staemmler V. J. Phys.: Cond. Matter 7 (1995) 5289
15. Freund H.-J., Kuhlenbeck H., and Staemmler V. Rep. Prog. Phys. 59 (1996) 283
16. Rehbein C., Harrison N.M., and Wander A. Phys. Rev. B 54 (1996) 14066
17. Rohr F., Baumer M., Freund H.-J., Mejias J.A., Staemmler V., Muller S., Hammer L., and Heinz K. Surf. Sci. 372 (1997) L291
18. Gloege Th., Meyerbeim H.L., Moritz W., and Wolf D. Surf. Sci. 441 (1999) L917
19. Henderson M.A., and Chambers S.A. Surf. Sci. 449 (2000) 135
20. Maurice V., Cadot S., and Marcus P. Surf. Sci. 471 (2001) 43
21. Bredow T. Surf. Sci. 401 (1998) 82
22. Catti M., Sandrone G., Valerio G., and Dovesi R. Phys. Chem. Solids 57 (1996) 1735
23. Rehbein C., Michel F., Harrison N.M., and Wander A. Surf. Rev. Lett. 5 (1998) 337
24. Sun J., Stirner T., and Matthews A. Surf. Coat. Technol. 201 (2006) 4205
25. Sun J., Stirner T., and Matthews A. Surf. Sci. 601 (2007) 5050
26. Compere C., Costa D., Jolly L.-H., Mauger E., and Giessner-Prettre C. Newater J. Chem. 24 (2000) 993
27. Dobin A.Y., Duan W., and Wentzcovitch R.M. Phys. Rev. B 62 (2000) 11997
28. Borck Ø., and Schröder E. J. Phys.: Condens. Matter 18 (2006) 10751
29. Borck Ø., Hyldgaard P., and Schröder E. Phys. Rev. B 75 (2007) 035403
30. Rohrbach A., Hafner J., and Kresse G. Phys. Rev. B 70 (2004) 125426
31. Mosey N.J., and Carter E.A. Phys. Rev. B 76 (2007) 155123
32. Mosey N.J., and Carter E.A. J. Mech. Phys. Solids 57 (2009) 287
33. Sun J., Stirner T., and Matthews A. Surf. Sci. 601 (2007) 1358
34. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
35. Kresse G., and Hafner J. J. Phys. Rev. B 49 (1994) 14251
36. Kresse G., and Furthmüller J. J. Comput. Mater. Sci. 6 (1996) 15
37. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
38. Finger L., and Hazen R. J. Appl. Phys. 51 (1980) 5362
39. Hass K.C., Schneider W.F., Curioni A., and Andreoni W. J. Phys. Chem. B 104 (2000) 1045527
40. Digne M., Sautet P., Raybaud P., Euzen P., and Toulhoat H. J. Catal. 211 (2002) 1
41. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford CT, 2004.
42. Costa D., Tougerti A., Tielens F., Gervais C., Stievano L., and Lambert J.-F. Phys. Chem. Chem. Phys. 10 (2008) 6360
43. Ranea V.A., Schneider W.F., and Carmichael I. Surf. Sci. 602 (2008) 268
44. Giordano L., Goniakowski J., and Suzanne J. Phys. Rev. Lett. 81 (1998) 1271
45. P. Ugliengo, F. Pascale, M. Mrawa, P. Labguerie, S. Tosoni, R. Dovesi, JPC(B), 108, 13632.
46. Chizallet C., Costentin G., Che M., and Delbecq F. Am. Chem. Soc. 129 (2007) 6442
47. Lodziana Z., Nørskov J.K., and Stoltze P. J. Chem. Phys. 118 (2003) 11179
48. Yang J., and Wang E.G. Phys. Rev. B 73 (2006) 035406