Characterization of NOx species adsorbed on BaO: Experiment and theory

Journal of Physical Chemistry B

Volumn 108, Issue 11, 2004, Pages 3523-3530

  Broqvist, Peter ^a   Grönbeck, Henrik ^a   Fridell, Erik ^a   Panas, Itai ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; BARIUM COMPOUNDS; CALCULATIONS; DIFFUSION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; SENSITIVITY ANALYSIS; SURFACE PHENOMENA;

DIFFUSE REFLECTANCE INFRARED FOURIER TRANSFORM SPECTROSCOPY; INTERCONVERSION; THEORETICAL VIBRATIONAL ANALYSIS; VIBRATION BAND PLITTING;

NITROGEN OXIDES;

EID: 1642405183     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp036549c     Document Type: Article

References (49)

1. Takahashi, N.; Shinjoh, H.; Iijima, T.; Suzuki, T.; Yamazaki, K.; Yokota, K.; Suzuki, N.; Miyoshi, N.; Matsumoto, S.; Tanizawa, T.; Tanaka, T.; Kasahara, K. Catal. Today 1996, 27, 63.
2. Bögner, W.; Krämer, M.; Krutzcsh, B.; Pischinger, S.; Voigtländer, D.; Wenninger, G.; Wirbeleit, F.; Brogan, M.; Brisley, R.; Webster, D. E. Appl. Catal. B 1995, 7, 153.
3. Fridell, E.; Skoglundh, M.; Johansson, S.; Westerberg, B.; Thörncrona, A.; Smedler, G. Stud. Surf. Sci. Catal. 1998, 116, 537.
4. Fridell, E.; Skoglundh, M.; Westerberg, B.; Johansson, S.; Smedler, G. J. Catal. 1999, 183, 196.
5. Sedlmair, C.; Seshan, K.; Jentys, A.; Lercher, J. A. J. Catal. 2003, 214, 308.
6. Fridell, E.; Persson, H.; Westerberg, B.; Olsson, L.; Skoglundh, M. Catal. Lett. 2000, 66 (1-2), 71.
7. Fridell, E.; Persson, H.; Olsson, L.; Westerberg, B.; Amberntsson, A.; Skoglundh, M. Top. Catal. 2001, 16/17, 133.
8. Olsson, L.; Persson, H.; Fridell, E.; Skoglundh, M.; Andersson, B. J. Phys. Chem. B 2001, 105, 6895.
9. Lietti, L.; Forzatti, P.; Nova, I.; Tronconi, E. J. Catal. 2001, 204, 175.
10. Prinetto, F.; Ghiotti, G.; Nova, I.; Lietti, L.; Tronconi, E.; Forzatti, P. J. Phys. Chem. B 2001, 105, 12732.
11. Westerberg, B.; Fridell, E. J. Mol. Catal. A: Chem. 2001, 165, 249.
12. Roidrigues, F.; Juste, L.; Potyin, C.; Tempé, J.; Blanchard, G.; Djéga-Mariadassou, G. Catal. Lett. 2001, 72 (1-2), 59.
13. Hess, C.; Lunsford, J. H. J. Phys. Chem. B 2002, 106 (25), 6358.
14. Hess, C.; Lunsford, J. H. J. Phys. Chem. B 2003, 107 (9), 1982.
15. Prinetto, F.; Ghiotti, G.; Nova, I.; Lietti, L.; Tronconi, E.; Forzatti, P. J. Phys. Chem. Chem. Phys. 2003, 5, 4428.
16. Broqvist, P.; Panas, I.; Fridell, E.; Persson, H. J. Phys. Chem. B 2002, 106, 137.
17. Schneider, W. F.; Hass, K. C.; Miletic, M.; Gland, J. L. J. Phys. Chem. B 2002, 106 (30), 7405.
18. Bawa, F.; Broqvist, P.; Panas, I. In preparation.
19. Broqvist, P.; Grönbeck, H.; Panas, I. Surf. Sci., in press.
20. Grönbeck, H.; Broqvist, P. J. Chem. Phys. 2003, 119 (7), 3896.
21. Schneider, W. F.; Li, J.; Hass, K. C. J. Phys. Chem. B 2001, 105, 6972.
22. Hinz, A.; Skoglundh, M.; Fridell, E.; Andersson, A. J. Catal. 2001, 201, 247.
23. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
24. Andreoni, W.; Curioni, A. Parallel Computing 2000, 26, 819.
25. Marx, D.; Hutter, J. Modern Methods and Algorithms in Quantum Chemistry; Forschungzentrum Juelich NIC Series, Vol. 1, 2000.
26. CPMD v3.5 Copyright IBM Corp 1990-2001, Copyright MPI fuer Festkoerperforschung Stuttgart 1997-2001.
27. Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048.
28. Ceperly, D. M.; Adler, B. J. Phys. Rev. Lett. 1980, 45, 566.
29. Perdew, J.; Burke, K.; Ernzehof, M. Phys. Rev. Lett. 1996, 77, 3865.
30. Troullier, N.; Martins, J. L. Phys. Rev. B 1992, 46, 1754.
31. The cutoff radii (in atomic units) are the following: Ba s(1.5) local, p(1.5) and d(2.5); O s(1.3) local and p(1.3); and N s(1.2) local and p(1.2).
32. Barnett, R.; Landman, U. Phys. Rev. B 1993, 48, 2081.
33. Pulay, P. Chem. Phys. Lett. 1980, 73, 393.
34. Hutter, J.; Luthi, H. P.; Parrinello, M. J. Comput. Mater. Sci. 1994, 2, 224.
35. All calculations were performed sampling only the gamma-point. For the bulk calculations of BaO, a 64 atom unit cell was used.
36. Delley, B. J. Chem. Phys. 1990, 92, 508.
37. Delley, B. J. Chem. Phys. 2000, 113, 7756.
38. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergammon Press: Oxford, U.K., 1984.
39. Nordling, C.; Österman, J. Physics Handbook; Studentlitteratur, Lund, Sweden, 1987.
40. Königstein, M.; Catlow, C. R. A. J. Solid State Chem. 1998, 140, 103.
41. Hadjiivanov, K. I. Catal. Rev.-Sci. Eng. 2000, 42 (1and2), 71.
42. Bawa, F.; Panas, I. Phys. Chem. Chem. Phys. 2002, 4, 103.
43. Karlsen, E. J.; Nygren, M. A.; Petterson, L. G. M. J. Phys. Chem. B 2003, 107, 7795.
44. Paganini, M. C.; Martino, M. C. P.; Giamello, E. J. Phys. Chem. B 2002, 106 (48), 12531.
45. Valentin, C. D.; Pacchioni, G.; Chiesa, M.; Giamello, E.; Abbet, S.; Heiz, U. J. Phys. Chem. B 2002, 106, 1637.
46. - configuration. Short molecular dynamics simulations were performed to find additional bridge sites for the NO molecule. All these configurations came out significantly higher in energy than the stable ones reported in Table 5.
47. Domenech, J. L.; Andrews, A. M.; Belov, S. P.; Fraser, G. T.; Lafferty, W.J. J. Chem. Phys. 1994, 100 (10), 6993.
48. Snis, A.; Panas, I. Surf. Sci. 1998, 412/413, 477.
49. Coronado, J. M.; Andersson, J. A. J. Mol. Catal. A: Chem. 1999, 138, 83.