Calibration of the DFT/GGA+U method for determination of reduction energies for transition and rare earth metal oxides of Ti, V, Mo, and Ce

Journal of Chemical Theory and Computation

Volumn 7, Issue 7, 2011, Pages 2218-2223

  Lutfalla, Suzanne ^a   Shapovalov, Vladimir ^a   Bell, Alexis T ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79960259626     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200202g     Document Type: Article

References (50)

1. Kullgren, J.; Castleton, C. W. M.; Mueller, C.; Ramo, D. M.; Hermansson, K. J. Chem. Phys. 2010, 132, 054110
2. Hilaire, S.; Wang, X.; Luo, T.; Gorte, R. J.; Wagner, J. Appl. Catal. A 2004, 258, 271-276
3. Bollinger, M. A.; Vannice, M. A. Appl. Catal. B 1996, 8, 417-443
4. Lintz, H.-G.; Turek, T. Appl. Catal. A 1992, 85, 13-25
5. Avgouropoulos, G.; Papavasiliou, J.; Ioannides, T. Chem. Eng. J. 2009, 154, 274-280
6. Weckhuysen, B. M.; Keller, D. E. Catal. Today 2003, 78, 25-46
7. Scanlon, D. O.; Walsh, A.; Morgan, B. J.; Watson, G. W. J. Phys. Chem. C 2008, 112, 9903-9911
8. Coquet, R.; Willock, D. J. Phys. Chem. Chem. Phys. 2005, 7, 3819-3828
9. Castleton, C. W. M.; Kullgren, J.; Hermansson, K. J. Chem. Phys. 2007, 127, 244704
10. Fabris, S.; de Gironcoli, S.; Baroni, S.; Vicario, G.; Balducci, G. Phys. Rev. B 2005, 72, 237102
11. Fabris, S.; de Gironcoli, S.; Baroni, S.; Vicario, G.; Balducci, G. Phys. Rev. B 2005, 71, 041102
12. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505-1509
13. Wang, L.; Maxisch, T.; Ceder, G. Phys. Rev. B 2006, 73, 195107
14. Morgan, B. J.; Watson, G. W. Surf. Sci. 2007, 601, 5034-5041
15. Laubach, S.; Schmidt, P. C.; Thissen, A.; Fernandez-Madrigal, F. J.; Wu, Q.-H.; Jaegermann, W.; Klemm, M.; Horn, S. Phys. Chem. Chem. Phys. 2007, 9, 2564-2576
16. Andersson, D. A.; Simak, S. I.; Johansson, B.; Abrikosov, I. A.; Skorodumova, N. V. Phys. Rev. B 2007, 75, 035109
17. Wang, F.; Pang, Z.; Lin, L.; Fang, S.; Dai, Y.; Han, S. Phys. Rev. B 2010, 81, 134407
18. Jiang, Y.; Adams, J. B.; van Schilfgaarde, M. J. Chem. Phys. 2005, 123, 064701
19. Nolan, M.; Grigoleit, S.; Sayle, D. C.; Parker, S. C.; Watson, G. W. Surf. Sci. 2005, 576, 217-229
20. Skorodumova, N. V.; Ahuja, R.; Simak, S. I.; Abrikosov, I. A.; Johansson, B.; Lundqvist, B. I. Phys. Rev. B 2001, 64, 115108
21. Huang, M.; Fabris, S. J. Phys. Chem. C 2008, 112, 8643-8648
22. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
23. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
24. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Phys. Rev. B 1999, 59, 7413-7421
25. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979
26. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1774
27. Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Phys. Rev. B 1994, 49, 16223-16233
28. Cousins, C. S. G. J. Phys. C: Solid State Phys. 1981, 14, 1585-1602
29. Hu, Z.; Metiu, H. J. Phys. Chem. C 2011, 115, 5841-5845
30. Morgan, B. J.; Watson, G. W. J. Phys. Chem. C 2010, 114, 2321-2328
31. Galea, N. M.; Scanlon, D. O.; Morgan, B. J.; Watson, G. W. Mol. Simul. 2009, 35, 577-583
32. Da Silva, J. L. F.; Ganduglia-Pirovano, M. V.; Sauer, J.; Bayer, V.; Kresse, G. Phys. Rev. B 2007, 75, 045121
33. Loschen, C.; Carrasco, J.; Neyman, K. M.; Illas, F. Phys. Rev. B 2007, 75, 035115
34. Scanlon, D. O.; Watson, G. W.; Payne, D. J.; Atkinson, G. R.; Egdell, R. G.; Law, D. S. L. J. Phys. Chem. C 2010, 114, 4636-4645
35. Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt-Börnstein Database. Thermodynamic Properties of Elements, H to Ni. http://dx.doi.org/10.1007/10652891-6 (accessed Feb 7, 2011).
36. 2. http://dx.doi.org/10.1007/10688868-4 (accessed Feb 7, 2011).
37. 3. http://dx.doi.org/10.1007/10688868- 15 (accessed Feb 7, 2011).
38. 5. http://dx.doi.org/10.1007/10688868- 16 (accessed Feb 7, 2011).
39. 5 to ThP. http://dx.doi.org/10.1007/10688868-17 (accessed Feb 7, 2011).
40. 3 to TaN. http://dx.doi.org/10.1007/10688868-11 (accessed Feb 7, 2011).
41. Scientific Group Thermodata Europe (SGTE). SpringerMaterials: The Landolt-Börnstein Database. Thermodynamic Properties of Compounds, CdO to PClF. http://dx.doi.org/10.1007/10705961-16 (accessed Feb 7, 2011).
42. Jeanne-Rose, V.; Poumellec, B. J. Phys.: Condens. Matter 1999, 11, 1123-1137
43. Honig, J. M.; Zandt, L. L. V. Annu. Rev. Mater. Sci. 1975, 5, 225-278
44. Enjalbert, R.; Galy, J. Acta Crystallogr. C: Cryst. Struct. Commun. 1986, 42, 1467-1469
45. Andersson, G.; Parck, C.; Ulfvarson, U.; Stenhagen, E.; Thorell, B. Acta Chem. Scand. 1956, 10, 623-628
46. Finger, L. W.; Hazen, R. M. J. Appl. Phys. 1980, 51, 5362-5367
47. Magnéli, A.; Andersson, G.; Blomberg, B.; Kihlborg, L. Anal. Chem. 1952, 24, 1998-2000
48. Brandt, B. G.; Skapski, A. C.; Thom, E.; Stoll, E.; Eriksson, G.; Blinc, R.; Pausak, S.; Ehrenberg, L.; Dumanovic, J. Acta Chem. Scand. 1967, 21, 661-672
49. Gerward, L.; Staun Olsen, J.; Petit, L.; Vaitheeswaran, G.; Kanchana, V.; Svane, A. J. Alloys Compd. 2005, 400, 56-61
50. Bärnighausen, H.; Schiller, G. J. Less-Common Met. 1985, 110, 385-390