Selective semi-hydrogenation of acetylene: Atomistic scenario for reactions on the polar threefold surfaces of GaPd

Journal of Catalysis

Volumn 312, Issue , 2014, Pages 232-248

  Krajci M ^a   Hafner, J ^b  

^a INSTITUTE OF PHYSICS   (Slovakia)

^b UNIVERSITY OF VIENNA   (Austria)

Author keywords

Catalysis; Density functional theory; GaPd; Hydrogenation; Intermetallic compounds; Selectivity

Indexed keywords

ACETYLENE; ADSORPTION; ATOMS; CATALYSIS; CHEMICAL POTENTIAL; DENSITY FUNCTIONAL THEORY; ETHYLENE; GALLIUM; HYDROGENATION; INTERMETALLICS; LIGHTING; MOLECULES; PALLADIUM; SOLDERING ALLOYS;

AB INITIO DENSITY FUNCTIONAL THEORIES (DFT); ACETYLENE MOLECULES; CHEMICAL COMPOSITIONS; CORRUGATED SURFACES; DISSOCIATION AND DIFFUSIONS; ENERGETIC PROPERTIES; GAPD; HYDROCARBON MOLECULES;

CATALYST SELECTIVITY;

EID: 84896125177     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2014.02.001     Document Type: Article

References (52)

1. K. Kovnir, M. Armbrüster, D. Teschner, T.V. Venkov, F.C. Jentoft, A. Knop-Gericke, Yu. Grin, and R. Schlögl Sci. Technol. Adv. Mater. 8 2007 420
2. J. Osswald, R. Giedigkeit, R.E. Jentoft, M. Armbrüster, F. Girgsdies, K. Kovnir, T. Ressler, Yu. Grin, and R. Schlögl J. Catal. 258 2008 210
3. J. Osswald, K. Kovnir, M. Armbrüster, R. Giedigkeit, R.E. Jentoft, U. Wild, Yu. Grin, and R. Schlögl J. Catal. 258 2008 219
4. M. Armbrüster, K. Kovnir, Yu. Grin, R. Schlögl, P. Gille, M. Heggen, M. Feuerbacher, European Patent Application EP09157875.7 (2009).
5. K. Kovnir, J. Osswald, M. Armbrüster, D. Teschner, G. Weinberg, U. Wild, A. Knop-Gericke, T. Ressler, Yu. Grin, and R. Schlögl J. Catal. 264 2009 93
6. M. Armbrüster, K. Kovnir, Yu. Grin, and R. Schlögl J.-M. Dubois, E. Belin-Ferré, Complex Metallic Alloys Fundamentals and Applications 2010 Wiley-VCH 385 399
7. M. Armbrüster, G. Wowsnik, M. Friederich, M. Heggen, and R. Cardoso-Gil J. Am. Chem. Soc. 133 2011 9112
8. M. Armbrüster, K. Kovnir, M. Behrens, D. Teschner, Yu. Grin, and R. Schlögl J. Am. Chem. Soc. 132 2010 14745
9. M. Armbrüster, K. Kovnir, M. Friedrich, D. Teschner, G. Wowsnick, M. Hahne, P. Gille, L. Szentmiklósi, M. Feuerbacher, M. Heggen, F. Girgsdies, D. Rosenthal, R. Schlögl, and Yu. Grin Nat. Mater. 11 2012 690
10. A. Ota, M. Armbrüster, M. Behrens, D. Rosenthal, M. Friedrich, I. Kasatkin, F. Girgsdies, W. Zhang, R. Wagner, and R. Schlögl J. Phys. Chem. C 115 2011 1368
11. A. Ota, E.L. Kunkes, I. Kasatkin, E. Groppo, D. Ferri, B. Poceiro, R.M. Navarro Yerga, and M. Behrens J. Catal. 293 2012 27
12. A. Haghofer, D. Ferri, K. Föttinger, and G. Rupprechtrer ACS Catal. 2 2012 2305
13. N.S. Schbib, M.A. Garcia, C.E. Gigola, and A.F. Errazu Ind. Eng. Chem. Res. 35 1996 1496
14. A. Borodzinski, and G.C. Bond Catal. Rev. Sci. Eng. 48 2006 91
15. D. Teschner, J. Borsodi, A. Wootsch, Z. Révay, M. Hävecker, A. Knop-Gericke, S.D. Jackson, and R. Schlögl Science 320 2008 86
16. F. Studt, F. Abild-Pedersen, T. Bligaard, R.Z. Sørensen, C.H. Christensen, and J.K. Nørskov Angew. Chem. Int. Ed. 47 2008 9299
17. M. Armbrüster, M. Behrens, F. Cinquini, K. Föttinger, Yu. Grin, A. Haghofer, B. Klötzer, A. Knop-Gericke, H. Lorenz, A. Ota, S. Penner, J. Prinz, Ch. Rameshan, Z. Révay, D. Rosenthal, G. Rupprechter, P. Sautet, R. Schlögl, L. Shao, L. Szentmiklósi, D. Teschner, D. Torres, R. Wagner, R. Widmer, and G. Wowsnick ChemCatChem 4 2012 1048
18. A.M. Doyle, Sh. K. Shaikhutdinov, and H.-J. Freund J. Catal. 223 2004 444
19. B.M. Collins, US Patent 4126645 (1978).
20. P.A. Sheth, M. Neurock, and C.M. Smith J. Phys. Chem. B 107 2003 2009
21. P.A. Sheth, M. Neurock, and C.M. Smith J. Phys. Chem. B 109 2005 12449
22. D. Mei, P.A. Sheth, M. Neurock, and C.M. Smith J. Catal. 242 2006 1
23. M. García-Mota, B. Bridier, J. Pérez-Ramírez, and N. López J. Catal. 273 2010 92
24. M. García-Mota, J. Gómez-Díaz, G. Novell-Leruth, C. Vargas-Fuentes, L. Bellarosa, B. Bridier, J. Pérez-Ramírez, and N. López Theor. Chem. Acc. 128 2011 663
25. Núria López, and Crisa Vargas-Fuentes Chem. Commun. 48 2012 1379
26. Sh. K. Shaikhutdinov, M. Heemeierk, M. Bäumer, T. Lear, D. Lennon, R.J. Oldman, S.D. Jackson, and H.-J. Freund J. Catal. 200 2001 330
27. Sh. K. Shaikhutdinov, M. Frank, M. Bäumer, S.D. Jackson, R.J. Oldman, J.C. Hemminger, and H.-J. Freund Catal. Lett. 80 2002 115
28. L. Li, B. Zhang, E. Kunkes, K. Föttinger, M. Armbrüster, D.S. Su, W. Wei, R. Schlögl, and M. Behrens ChemCatChem 4 2012 1764
29. R.D. Diehl, and R. McGrath Surf. Sci. Rep. 23 1996 43
30. R. Addou, É. Gaudry, Th. Deniozou, M. Heggen, M. Feuerbacher, P. Gille, Yu. Grin, R. Widmer, O. Gröning, V. Fournée, J.-M. Dubois, and J. Ledieu Phys. Rev. B 80 2009 014203
31. Th. Deniozou, R. Addou, A.K. Shukla, M. Heggen, M. Feuerbacher, M. Krajčí, J. Hafner, R. Widmer, O. Gröning, V. Fournée, J.-M. Dubois, and J. Ledieu Phys. Rev. B 81 2010 125418
32. É. Gaudry, A.K. Shukla, T. Duguet, J. Ledieu, M.-C. de Weerd, J.-M. Dubois, and V. Fournée Phys. Rev. B 82 2010 085411
33. Heekeun Shin, K. Pussi, É. Gaudry, J. Ledieu, V. Fournée, S. Alarcón Villaseca, J.-M. Dubois, Yu. Grin, P. Gille, W. Moritz, and R.D. Diehl Phys. Rev. B 84 2011 085411
34. L.N. Serkovic Loli, É. Gaudry, V. Fournée, M.-C. de Weerd, and J. Ledieu Phys. Rev. Lett. 108 2012 146101
35. M. Krajčí, and J. Hafner Philos. Mag. 91 2011 2904
36. M. Krajčí, and J. Hafner J. Catal. 278 2011 200
37. M. Krajčí, and J. Hafner Phys. Rev. B 84 2011 115410
38. M. Krajčí, and J. Hafner Phys. Rev. B 87 2013 035436
39. M. Krajčí, and J. Hafner J. Chem. Phys. 138 2013 124703
40. D. Rosenthal, R. Widmer, R. Wagner, P. Gille, M. Armbrüster, Yu. Grin, R. Schlögl, and O. Gröning Langmuir 28 2012 6848
41. J. Prinz, R. Gaspari, C.A. Pignedoli, J. Vogt, P. Gille, M. Armbrüster, H. Brune, O. Gröning, D. Passerone, and R. Widmer Angew. Chem. Int. Ed. 51 2012 9339
42. M. Krajčí, and J. Hafner J. Catal. 295 2012 70
43. M. Krajčí, and J. Hafner J. Phys. Chem. C 116 2012 6307
44. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
45. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
46. P.E. Blöchl Phys. Rev. B 50 1994 17953
47. J.P. Perdew, and Y. Wang Phys. Rev. B 45 1992 13244
48. G. Mills, H. Jónsson, and G.K. Schenter Surf. Sci. 324 1995 305
49. D. Sheppard, R. Terrel, and G. Henkelman J. Chem. Phys. 128 2008 134106
50. W. Dong, G. Kresse, and J. Hafner J. Mol. Catal. A 119 1997 69
51. P. Bechthold, P. Jasen, E. Gonzáles, and A. Juan J. Phys. Chem. C 116 2012 17518
52. P. Bechthold, P.V. Jasen, J.S. Ardenghi, E. Gonzáles, and A. Juan Comput. Mat. Sci. 71 2013 192