Experimental and theoretical characterization of NOx species on Ag/α-Al2O3

Journal of Molecular Catalysis A: Chemical

Volumn 314, Issue 1-2, 2009, Pages 102-109

  Ingelsten, Hanna Härelind ^a   Hellman, Anders ^a   Kannisto, Hannes ^a   Grönbeck, Henrik ^a  

^a CHALMERS UNIVERSITY OF TECHNOLOGY   (Sweden)

Author keywords

Ag Al2O3; DFT; DRIFT; NOx surface species

Indexed keywords

AG CLUSTERS; ALUMINA SURFACE; BROAD SPECTRAL; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DIFFUSE REFLECTION INFRARED FOURIER TRANSFORM SPECTROSCOPIES; DRIFT SPECTRA; GROUND-STATE STRUCTURES; IN-SITU; POWDER SAMPLES; REACTION MECHANISM; SURFACE SPECIES; SURFACE TERMINATION; THEORETICAL RESULT; VIBRATIONAL PROPERTIES; VIBRATIONAL WAVENUMBERS;

ADSORPTION; FOURIER TRANSFORM INFRARED SPECTROSCOPY; HYDROCARBONS; PROBABILITY DENSITY FUNCTION; SELECTIVE CATALYTIC REDUCTION; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 71749121769     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2009.08.022     Document Type: Article

References (38)

1. Burch R. Catal. Rev. Sci. Eng. 46 (2004) 271
2. Shimizu K., and Satsuma A. Phys. Chem. Chem. Phys. 8 (2006) 2677-2695
3. Hadjiivanov K.I. Catal. Rev. Sci. Eng. 42 (2000) 71
4. Broqvist P., Grönbeck H., Fridell E., and Panas I. Catal. Today 96 (2004) 71
5. Broqvist P., Grönbeck H., Fridell E., and Panas I. J. Phys. Chem. B 108 (2004) 3523
6. Desikusumastuti A., Staudt T., Grönbeck H., and Libuda J. J. Catal. 255 (2008) 127
7. Hass K.C., Schneider W.F., Curioni A., and Andreoni W. Science 282 (1998) 265
8. Wang X.G., Chaka A., and Scheffler M. Phys. Rev. Lett. 84 (2000) 3650
9. McHale J.M., Auroux A., Perrotta A.J., and Navrotsky A. Science 277 (1997) 788
10. Bahn S.R., and Jacobsen K.W. Comput. Sci. Eng. 4 (2002) 56
11. Hammer B., Hansen L.B., and Norskov J.K. Phys. Rev. B 59 (1999) 7413
12. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
13. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 78 (1997) 1396
14. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
15. Bengtsson L. Phys. Rev. B 59 (1999) 12301
16. Johnson R.D. NIST Computational Chemistry Comparison and Bench-mark Database. NIST Standard Reference Database Number 101, Release 12 (2005). http://srdata.nist.gov/cccbdb (http://srdata.nist.gov/cccbdb)
17. Hellman A., and Grönbeck H. J. Phys. Chem. C 113 9 (2009) 3674
18. Kylhammar L., Palmqvist A., and Skoglundh M. Top. Catal. 42-43 (2007) 119
19. Ingelsten H.H., Palmqvist A., and Skoglundh M. J. Phys. Chem. B 110 (2006) 18392
20. Matarrese R., Ingelsten H.H., and Skoglundh M. J. Catal. 258 (2008) 386
21. Meyer R., Ge Q.F., Lockemeyer J., Yeates R., Lemanski M., Reinalda D., and Neurock M. Surf. Sci. 601 (2007) 134
22. Lodziana Z., Norskov J.K., and Stoltze P. J. Chem. Phys. 118 (2003) 11179
23. Grönbeck H., Hellman A., and Gavrin A. J. Phys. Chem. A 111 (2007) 6062
24. Wyckoff R.W.G. Crystal Structures vol. II (1963), John Wiley & Sons, New York
25. Hellman A., and Grönbeck H. Phys. Rev. Lett. 100 (2008) 116801
26. Broqvist P., Panas I., Fridell E., and Persson H. J. Phys. Chem. B 106 (2002) 137
27. Yi C.W., Kwak J.H., and Szanyi J. J. Phys. Chem. C 111 (2007) 15299
28. Hitchman M.A., and Rowbottom G.L. Coord. Chem. Rev. 42 (1982) 55
29. Kameoka S., Ukisu Y., and Miyadera T. Phys. Chem. Chem. Phys. 2 (2000) 367
30. Shimizu K., Kawabata H., Satsuma A., and Hattori T. J. Phys. Chem. B 103 (1999) 5240
31. Sun Q., Gao Z.X., Wen B., and Sachtler W.M.H. Catal. Lett. 78 (2002) 1
32. Szanyi J., and Paffett M.T. J. Catal. 164 (1996) 232
33. Desikusumastuti A., Happel M., Dumbuya K., Staudt T., Laurin M., Gottfried J.M., Steinruck H.P., and Libuda J. J. Phys. Chem. C 112 (2008) 6477
34. Busca G. Phys. Chem. Chem. Phys. 1 (1999) 723
35. Hellman A., Panas I., and Grönbeck H. J. Chem. Phys. 128 (2008) 104704
36. Meunier F.C., Breen J.P., Zuzaniuk V., Olsson M., and Ross J.R.H. J. Catal. 187 (1999) 493
37. Sazama P., Capek L., Drobna H., Sobalik Z., Dedecek J., Arve K., and Wichterlova B. J. Catal. 232 (2005) 302
38. Shibata J., Shimizu K., Satokawa S., Satsuma A., and Hattori T. Phys. Chem. Chem. Phys. 5 (2003) 2154