NOx storage on BaO(100) surface from first principles: A two channel scenario

Journal of Physical Chemistry B

Volumn 106, Issue 1, 2002, Pages 137-145

  Broqvist, Peter ^a   Panas, Itai ^a   Fridell, Erik ^a   Persson, Hans ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

SPIN POLARIZATION;

ADSORPTION; BARIUM COMPOUNDS; CATALYSIS; CHEMISORPTION; ELECTRONS; PROBABILITY DENSITY FUNCTION; REDOX REACTIONS;

NITROGEN OXIDES;

EID: 0037050193     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0126457     Document Type: Article

References (26)

1. Shelef, M. Chem. Rev. 1995, 95, 209.
2. Takahashi, N.; Shinjoh, H.; Iijima, T.; Suzuki, T.; Yamazaki, K.; Yokota, K.; Suzuki, N.; Miyoshi, N.; Matsumoto, S.; Tanizawa, T.; Tanaka, T.; Tateishi, S.; Kasahara, K. Catal. Today 1996, 27, 63.
3. Bögner, W.; Krämer, M.; Krutzsch, B.; Pischinger, S.; Voigtländer, D.; Wenninger, G.; Wirbeleit, F.; Brogan, M.S.; Brisley, R.J.; Webster, D.E. Appl. Catal. B 1995, 7, 153.
4. Fridell, E.; Skoglundh, M.; Johansson, S.; Westerberg, B.; Törncrona, A.; Smedler, G. Stud. Surf. Sci. Catal. 1998, 116, 537.
5. Fridell, E.; Skoglundh, M.; Westerberg, B.; Johansson, S.; Smedler, G. J. Catal. 1999, 183, 196.
6. Fridell, E.; Persson, H.; Olsson, L.; Westerberg, B.; Amberntsson, A.; Skoglundh, M. Top. Catal. 2001, 16/17, 133.
7. Olsson, L.; Persson, H.; Fridell, E.; Skoglundh, M.; Andersson, B. J. Phys. Chem. B 2001, 105, 6895.
8. Fridell, E.; Persson, H.; Westerberg, B.; Olsson, L.; Skoglundh, M. Catal. Lett. 2000, 66, 71-74.
9. Rodrigues, F.; Juste, L.; Potvin, C.; Tempè J.F.; Blanchard, G.; Djéga-Mariadassou, G. Catal. Lett. 2001, 72(1-2), 59-64.
10. Snis, A.; Panas, I. Surf. Sci. 1998, 413, 477.
11. Nygren, M.A.; Pettersson, L.G.M. in manuscript.
12. Payne, M.C.; Allan, D.C.; Arias, T.A.; Johannopoulus, J.D. Rev. Mod. Phys. 1992, 64, 1045.
13. Available from Accelrys Inc., formerly Molecular Simulation Inc., version 4.2, 1 December 1999.
14. Sorescu, D.C.; Yates, J.T. J. Phys. Chem. B 1998, 102, 4556.
15. Refson, K.; Wogelius, R.A.; Fraser, D.G.; Payne, M.C.; Lee, M.H.; Milman, V. Phys. Rev. B 1995, 52, 10823.
16. Rodriguez, J.A.; Hanson, J.C.; Chaturvedi, S.; Maiti, A.; and Brito, J.L.; J. Chem. Phys. 2000, 112, 935.
17. Vanderbildt, D. Phys. Rev. B 1990, 41(11) 7892.
18. Monkhorst, H.J.; and Pack, J.D. Phys. Rev. B 1976, 13, 5188.
19. Perdew, J.P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
20. Schneider, W.F.; Li, J.; Hass, K.C.; J. Phys. Chem. B 2001, 105, 6972.
21. Skoglundh, M.; Johansson, H.; Löwendahl, L.; Jansson, L.; Dahl, L.; Hirschbauer, B. Appl. Catal. 1996, B7, 299.
22. Greenwood, N.N.; Earnshaw, A. Chemistry of the elements; Pergamon Press: New York, 1984.
23. Ervin K.M.; Ho, J.; Lineberger W.C. J. Phys. Chem. 1988, 92, 5405.
24. Davidson, J.A.; Fehsenfeld, F.C.; Howard, C.J. Int. J. Chem. Kinet. 1977, 56, 17.
25. Snis, A.; Panas, I.J. Chem. Phys. 1995, 103, 7626.
26. Fridell, E., unpublished results.