Intermetallic compound AlPd as a selective hydrogenation catalyst: A DFT study

Journal of Physical Chemistry C

Volumn 116, Issue 10, 2012, Pages 6307-6319

  Krajci M ^a   Hafner, J ^b  

^a INSTITUTE OF PHYSICS   (Slovakia)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ACETYLENE HYDROGENATION; ACTIVE SITE; ADSORPTION SITE; BRIDGE SITES; DESORPTION ENERGY; DFT STUDY; ISOSTRUCTURAL; PD ATOMS; RATE-CONTROLLING STEPS; REFERENCE CATALYST; SELECTIVE HYDROGENATION; TRIANGULAR ARRANGEMENTS; TYPE STRUCTURES;

ACETYLENE; ACTIVATION ENERGY; ADSORPTION; ALUMINUM; ATOMS; COBALT COMPOUNDS; DESORPTION; ETHYLENE; GALLIUM; HYDROGENATION; INTERMETALLICS; LIGHTING; SOLDERING ALLOYS;

CATALYST SELECTIVITY;

EID: 84858330493     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp212317u     Document Type: Article

References (37)

1. Schbib, N. S.; Garcia, M. A.; Gigola, C. E.; Errazu, A. F. Ind. Eng. Chem. Res. 1996, 35, 1496-1505
2. Teschner, D.; Borsodi, J.; Wootsch, A.; Révay, Z.; Hävecker, M.; Knop-Gericke, A.; Jackson, S. D.; Schögl, R. Science 2008, 320, 86-89
3. Studt, F.; Abild-Petersen, F.; Bligaard, T.; Sørensen, R. Z.; Christensen, C. H.; Nørskov, J. K. Angew. Chem., Int. Ed. 2008, 47, 9299-9302
4. Doyle, A. M.; Shaikhudinov, S. K.; Freund, H.-J. J. Catal. 2004, 223, 444-453
5. Osswald, J.; Giedigkeit, R.; Jentoft, R. E.; Armbrüster, M.; Girgsdies, F.; Kovnir, K.; Ressler, T.; Grin, Y.; Schlögl, R. J. Catal. 2008, 258, 210-218
6. Osswald, J.; Kovnir, K.; Armbrüster, M.; Giedigkeit, R.; Jentoft, R. E.; Wild, U.; Grin, Y.; Schlögl, R. J. Catal. 2008, 258, 219-227
7. Collins, B. M. Selective hydrogenation of highly unsaturated hydrocarbons in the presence of less unsaturated hydrocarbons. U.S. Patent 4,126,645, 1978.
8. Kovnir, K.; Armbrüster, M.; Teschner, D.; Venkov, T. V.; Jentoft, F. C.; Knop-Gericke, A.; Grin, Y.; Schlögl, R. Sci. Technol. Adv. Mater. 2007, 8, 420-427
9. Sheth, P. A.; Neurock, M.; Smith, C. M. J. Phys. Chem. B 2003, 107, 2009-2017
10. Mei, D.; Sheth, P. A.; Neurock, M.; Smith, C. M. J. Catal. 2006, 242, 1-15
11. Mei, D.; Neurock, M.; Smith, C. M. J. Catal. 2009, 268, 181-195
12. Kovnir, K.; Osswald, J.; Armbrüster, M.; Teschner, D.; Weinberg, G.; Wild, U.; Knop-Gericke, A.; Ressler, T.; Grin, Y.; Schlögl, R. J. Catal. 2009, 264, 93-103
13. Bhargava, M. K.; Gadalla, A. A.; Schubert, K. J. Less-Common Met. 1975, 42, 69-76
14. Kovnir, K.; Armbrüster, M.; Teschner, D.; Venkov, T. V.; Szentmiklósi, L.; Jentoft, F. C.; Knop-Gericke, A.; Grin, Y.; Schlögl, R. Surf. Sci. 2009, 603, 1784-1792
15. Krajčí, M.; Hafner, J. Philos. Mag. 2011, 91, 2904-2913
16. Krajčí, M.; Hafner, J. J. Catal. 2011, 278, 200-207
17. Armbrüster, M.; Kovnir, K.; Grin, J.; Schlögl, R.;; Gille, P.; Heggen, M.; Feuerbacher, M. Ordered Cobalt-Aluminum and Iron-Aluminum Intermetallic Compounds as Hydrogenation Catalysts. European Patent 09157875.7, 2009.
18. Armbrüster, M.; Kovnir, K.; Grin, Y.; Schlögl, R. In Complex Metallic Alloys: Fundamentals and Applications; Dubois, J.-M.; Belin-Ferré, E., Eds.; Wiley-VCH: Berlin, Germany, 2010; pp 385-399.
19. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169-11186
20. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1775
21. Perdew, J.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249
22. Henkelman, G.; Jónsson, H. J. Chem. Phys. 1999, 111, 7010-7022
23. Villars, P.; Calvert, L. D. Pearson's Handbook of Crystallographic Data for Intermetallic Phases; American Society for Metals: Metals Park, OH, 1985.
24. Vočadlo, L.; Price, G. D.; Wood, I. G. Acta Crystallogr., Sect. B: Struct. Sci. 1999, 55, 484-493
25. Dmitrienko, V. E. Acta Crystallogr., Sect. A: Found. Crystallogr. 1994, 50, 515-526
26. Krajčí, M.; Hafner, J. Phys. Rev. B 2007, 75, 024116
27. Krajčí, M.; Hafner, J. Phys. Rev. B 2005, 71, 054202
28. Krajčí, M.; Hafner, J.; Mihalkovič, M. Phys. Rev. B 2006, 73, 134203
29. Krajčí, M.; Hafner, J. Surf. Sci. 2008, 602, 182-197
30. Deniozou, T.; Addou, R.; Shukla, A. K.; Heggen, M.; Feuerbacher, M.; Krajčí, M.; Hafner, J.; Widmer, R.; Gröning, O.; Fournée, V. Phys. Rev. B 2010, 81, 125418
31. Gaudry, E.; Shukla, A. K.; Duguet, T.; Ledieu, J.; de Weerd, M.-C.; Dubois, J.-M.; Fournée, V. Phys. Rev. B 2010, 82, 085411
32. Addou, R.; Gaudry, E.; Deniozou, T.; Heggen, M.; Feuerbacher, M.; Gille, P.; Grin, Y.; Widmer, R.; Gröning, O.; Fournée, V. Phys. Rev. B 2009, 80, 014203
33. Ledieu, J.; Krajčí, M.; Hafner, J.; Leung, L.; Wearing, L. H.; McGrath, R.; Lograsso, T. A.; Wu, D.; Fournée, V. Phys. Rev. B 2009, 79, 165430
34. Krajčí, M.; Hafner, J. Phys. Rev. B 2011, 84, 115410
35. Blum, V.; Hammer, L.; Schmidt, C.; Meier, W.; Wieckhorst, O.; Müller, S.; Heinz, K. Phys. Rev. Lett. 2002, 89, 266102
36. Hammer, L.; Blum, V.; Schmidt, C.; Wieckhorst, O.; Meier, W.; Müller, S.; Heinz, K. Phys. Rev. B 2005, 71, 075413
37. Dong, W.; Kresse, G.; Hafner, J. J. Mol. Catal. A: Chem. 1997, 119, 69-76