Water adsorption and dissociation on α-Fe2O 3(0001): PBE+U calculations

Journal of Chemical Physics

Volumn 138, Issue 19, 2013, Pages

  Nguyen, Manh Thuong ^a   Seriani, Nicola ^a   Gebauer, Ralph ^a,b  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b IOM CNR LABORATORIO TASC   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED WATER; DENSITY-FUNCTIONAL THEORY CALCULATIONS; MONOLAYER COVERAGE; ROOM TEMPERATURE; SURFACE TERMINATION; WATER ADSORPTION;

ADSORPTION; BINDING ENERGY; DENSITY FUNCTIONAL THEORY; HEMATITE; MONOLAYERS; OXYGEN;

DISSOCIATION;

EID: 84878353533     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4804999     Document Type: Article

References (40)

1. K. Sivula, F. Le Formal, and M. Grätzel, ChemSusChem 4, 432 (2011). 10.1002/cssc.201000416
2. L. Pauling and S. B. Hendricks, J. Am. Chem. Soc. 47, 781 (1925). 10.1021/ja01680a027
3. L. W. Finger and R. M. Hazen, J. Appl. Phys. 51, 5362 (1980). 10.1063/1.327451
4. M. Catti, G. Valerio, and R. Dovesi, Phys. Rev. B 51, 7441 (1995). 10.1103/PhysRevB.51.7441
5. Z. D. Pozun and G. Henkelman, J. Chem. Phys. 134, 224706 (2011). 10.1063/1.3598947
6. L. M. Sandratskii, M. Uhl, and J. Kübler, J. Phys.: Condens. Matter 8, 983 (1996). 10.1088/0953-8984/8/8/009
7. J. M. D. Coey and G. A. Sawatzky, J. Phys. C 4, 2386 (1971). 10.1088/0022-3719/4/15/025
8. E. Krén, P. Szabó, and G. Konczos, Phys. Lett. 19, 103 (1965). 10.1016/0031-9163(65)90731-6
9. A. Rohrbach, J. Hafner, and G. Kresse, Phys. Rev. B 70, 125426 (2004). 10.1103/PhysRevB.70.125426
10. W. Bergermayer, H. Schweiger, and E. Wimmer, Phys. Rev. B 69, 195409 (2004). 10.1103/PhysRevB.69.195409
11. C. M. Eggleston, Am. Mineral. 84, 1061 (1999).
12. U. Becker, M. F. Hochella Jr., and E. Aprà, Am. Mineral. 81, 1031 (1996).
13. C. M. Eggleston and M. F. Hochella Jr., Am. Mineral. 77, 911 (1992).
14. C. M. Eggleston and W. Stumm, Geochim. Cosmochim. Acta 57, 4843 (1993). 10.1016/0016-7037(93)90203-9
15. J. L. Junta-Rosso and M. F. Hochella Jr., Geochim. Cosmochim. Acta 60, 305 (1996). 10.1016/0016-7037(95)00382-7
16. R. L. Kurtz and V. E. Henrich, Phys. Rev. B 36, 3413 (1987). 10.1103/PhysRevB.36.3413
17. P. Liu, T. Kendelewicz, G. E. Brown Jr., E. J. Nelson, and S. A. Chambers, Surf. Sci. 417, 53 (1998). 10.1016/S0039-6028(98)00661-X
18. S. Yin, X. Ma, and D. E. Ellis, Surf. Sci. 601, 2426 (2007). 10.1016/j.susc.2007.04.059
19. T. P. Trainor, A. M. Chaka, P. J. Eng, M. Newville, G. A. Waychunas, J. G. Catalano, and G. E. Brown Jr., Surf. Sci. 573, 204 (2004). 10.1016/j.susc.2004.09.040
20. P. Liao and E. A. Carter, Phys. Chem. Chem. Phys. 13, 15189 (2011). 10.1039/c1cp20829b
21. M. Huang and S. Fabris, J. Phys. Chem. C 112, 8643 (2008). 10.1021/jp709898r
22. A. Rohrbach and J. Hafner, Phys. Rev. B 71, 045405 (2005). 10.1103/PhysRevB.71.045405
23. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
25. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991). 10.1103/PhysRevB.44.943
26. M. Cococcioni and S. de Gironcoli, Phys. Rev. B 71, 035105 (2005). 10.1103/PhysRevB.71.035105
27. A. Kiejna and T. Pabisiak, J. Phys.: Condens. Matter 24, 095003 (2012). 10.1088/0953-8984/24/9/095003
28. A. Szabo and N. Ostlund, Modern Quantum Chemistry (Dover, New York, 1996)
29. G. Henkelman, B. P. Uberuaga, and H. Jónsson, J. Chem. Phys. 113, 9901 (2000). 10.1063/1.1329672
30. C. Lemire, S. Bertarione, A. Zecchina, D. Scarano, A. Chaka, S. Shaikhutdinov, and H.-J. Freund, Phys. Rev. Lett. 94, 166101 (2005). 10.1103/PhysRevLett.94.166101
31. C. Zhou, Q. Zhang, L. Chen, B. Han, G. Ni, J. Wu, D. Garg, and H. Cheng, J. Phys. Chem. C 114, 21405 (2010). 10.1021/jp105040v
32. G. S. Hammond, J. Am. Chem. Soc. 77, 334 (1955). 10.1021/ja01607a027
33. J. E. Leffler, Science 117, 340 (1953). 10.1126/science.117.3039.340
34. See supplementary material at http://dx.doi.org/10.1063/1.4804999 E-JCPSA6-138-022320 for more details about the systems under study.
35. K. Reuter and M. Scheffler, Phys. Rev. B 68, 045407 (2003). 10.1103/PhysRevB.68.045407
36. S. M. O. Souvi, M. Badawi, J.-F. Paul, S. Cristol, and L. Cantrel, Surf. Sci. 610, 7 (2013). 10.1016/j.susc.2012.12.012
37. A. Barbier, A. Stierle, N. Kasper, M.-J. Guittet, and J. Jupille, Phys. Rev. B 75, 233406 (2007). 10.1103/PhysRevB.75.233406
38. M. Lübbe and W. Moritz, J. Phys.: Condens. Matter 21, 134010 (2009). 10.1088/0953-8984/21/13/134010
39. S. Yamamoto, T. Kendelewicz, J. T. Newberg, G. Ketteler, D. E. Starr, E. R. Mysak, K. J. Andersson, H. Ogasawara, H. Bluhm, M. Salmeron, G. E. Brown Jr., and A. Nilsson, J. Phys. Chem. C 114, 2256 (2010). 10.1021/jp909876t
40. P. Liao, J. A. Keith, and E. A. Carter, J. Am. Chem. Soc. 134, 13296 (2012). 10.1021/ja301567f