Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al2O3(0 0 0 1)

Journal of Catalysis

Volumn 321, Issue , 2015, Pages 1-6

  García Mota, Mónica ^a   Rieger, Michael ^a   Reuter, Karsten ^b  

^a BASF SE   (Germany)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

DFT; Ethylene epoxidation; Oxygen adsorption; Silver alumina catalyst; Surface energy; Thermodynamics; Wulff Kaichew construction

Indexed keywords

ALUMINA; ALUMINUM OXIDE; ETHYLENE; GAS ADSORPTION; INTERFACIAL ENERGY; METAL NANOPARTICLES; THERMODYNAMICS;

AB INITIO PREDICTION; ATOMISTIC THERMODYNAMICS; EQUILIBRIUM SHAPE; ETHYLENE EPOXIDATION; FIRST PRINCIPLES; OXYGEN ADSORPTION; SILVER/ALUMINA CATALYST; SURFACE ADDITIVES;

SILVER NANOPARTICLES;

EID: 84912575801     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2014.10.009     Document Type: Article

References (57)

1. T.E. Lefort, Société Française de Catalyse Generalisée FR Patent 729 952, 1931, 739 562, 1931
2. S. Rebsdat, and D. Mayer Ethylene oxide, Ullmann's Encyclopedia of Industrial Chemistry 2012 Wiley-VCH vol. 13
3. J. Toofan, and P. Watson Surf. Sci. 401 1998 162
4. K.C. Hass, W.F. Schneider, A. Curioni, and W. Andreoni Science 282 1998 265
5. C. Nelson, J. Elam, M. Cameron, M. Tolbert, and S. George Surf. Sci. 416 1998 341
6. R.D. Felice, and J.E. Northrup Phys. Rev. B 60 1999 16287
7. X. Wang, A. Chaka, and M. Scheffler Phys. Rev. Lett. 84 2000 3650
8. P. Eng, T. Trainor, G.E. Brown Jr, G.A. Waychunas, M. Newville, S.R. Sutton, and M.L. Rivers Science 288 2000 1029
9. C. Barth, and M. Reichling Nature 414 2001 54
10. A. Marmier, and S. Parker Phys. Rev. B 69 2004 115409
11. V. Ranea, I. Carmichael, and W. Schneider J. Phys. Chem. C 113 2009 2149
12. K. Venkataramani, T.N. Jensen, S. Helveg, M. Reichling, F. Besenbacher, and J.V. Lauritsen Phys. Chem. Chem. Phys. 14 2012 2092
13. M. Ozbek, I. Onal, and R. Van Santen J. Catal. 284 2011 230
14. W. Zhang, and J. Smith Phys. Rev. Lett. 85 2000 3225
15. Y. Zhukovskii, E.A. Kotomin, B. Herschend, K. Hermansson, and P.W. Jacobs Int. J. Mol. Sci. 2 2001 271
16. L.M. Molina, S. Lee, K. Sell, G. Barcaro, A. Fortunelli, B. Lee, S. Seifert, R.E. Winans, and et al. Catal. Today 160 2011 116
17. M. Rocca, L. Savio, L. Vattuone, U. Burghaus, V. Palomba, N. Novelli, F.B. de Mongeot, U. Valbusa, and et al. Phys. Rev. B 61 2000 213
18. A. Michaelides, M.-L. Bocquet, P. Sautet, A. Alavi, and D. King Chem. Phys. Lett. 367 2003 344
19. W.-X. Li, C. Stampfl, and M. Scheffler Phys. Rev. B 67 2003 045408
20. J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler, and F. Besenbacher Phys. Rev. Lett. 96 2006 146101
21. M. Costina, H. Schmid, M. Schiechl, A. Gajdoš, S. Stierle, J. Kumaragurubaran, H. Hafner, Dosch, and et al. Surf. Sci. 600 2006 617
22. R. Reichelt, S. Günther, M. Rößler, J. Wintterlin, B. Kubias, B. Jakobi, and R. Schlögl Phys. Chem. Chem. Phys. 9 2007 3590
23. V.I. Bukhtiyarov, M. Hävecker, V.V. Kaichev, A. Knop-Gericke, R.W. Mayer, and R. Schlögl Phys. Rev. B 67 2003 235422
24. M. Özbek, I. Önal, and R. van Santen Top. Catal. 2012 710
25. M. Özbek, and R. van Santen Catal. Lett. 143 2013 131
26. S. Böcklein, S. Günther, and J. Wintterlin Angew. Chem. Int. Ed. 52 2013 5518
27. S. Linic, and M. Barteau J. Am. Chem. Soc. 126 2004 8086
28. M. Atkins, J. Couves, M. Hague, B. Sakakini, and K. Waugh J. Catal. 235 2005 103
29. J. Dellamorte, J. Lauterbach, and M. Barteau Ind. Eng. Chem. Res. 48 2009 5943
30. M. Özbek, I. Önal, and R. van Santen ChemCatChem 5 2013 443
31. X.E. Verykios, F.P. Stein, and R.W. Coughlin J. Catal. 66 1980 368
32. J.M. Berty Ethylene Epoxide Synthesis, Applied Industrial Catalysis vol. 1 1983 Bruce E. Leach p. 207
33. P. Christopher, and S. Linic J. Am. Chem. Soc. 130 2008 11264
34. P. Christopher, and S. Linic ChemCatChem 2 2010 78
35. Y. Sun, and Y. Xia Science 298 2002 2176
36. R. Kaischew Commun Bulg. Acad. Sci. 1 1950 100
37. R. Kaischew Bull. Acad. Sci. Bulg. 2 1951 191
38. J. Enkovaara, C. Rostgaard, J. J Mortensen, J. Chen, M. Dulak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H.A. Hansen, H.H. Kristoffersen, and et al. J. Phys. Conds. Matter 22 2010 253202
39. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
40. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
41. H.J. Monkhorst, and J. Pack Phys. Rev. B 13 1976 5188
42. E. Kaxiras, Y. Bar-Yam, J.D. Joannopoulos, and K.C. Pandey Phys. Rev. B 35 1987 9625
43. G.-X. Qian, R.M. Martin, and D.J. Chadi Phys. Rev. B 38 1988 7649
44. M. Scheffler Physics of Solid Surfaces 1988 Elsevier
45. K. Reuter, and M. Scheffler Phys. Rev. B 65 2001 035406
46. K. Reuter, and M. Scheffler Phys. Rev. Lett. 90 2003 046103
47. K. Reuter, and M. Scheffler Phys. Rev. B 68 2003 045407
48. Q. Sun, K. Reuter, and M. Scheffler Phys. Rev. B 67 2003 205424
49. CRC Handbook of Chemistry and Physics, R.C. Weast, 55th ed., 1974.
50. J.I. Martinez, H.A. Hansen, J. Rossmeisl, and J.K. Nørskov Phys. Rev. B 79 2009 045120
51. W. Kaminsky J. Appl. Crystallogr. 38 2005 566
52. N. López, J.K. Nørskov, T.V.W. Janssens, A. Carlsson, A. Puig-Molina, B.S. Clausen, and J.D. Grunwaldt J. Catal. 225 2004 86
53. A. Michaelides, V.A. Ranea, P.L. de Andres, and D.A. King Phys. Rev. Lett. 90 2003 216102
54. W.X. Li, C. Stampfl, and M. Scheffler Phys. Rev. B 68 2003 165412
55. H. Li, M. Zhao, and Q. Jiang J. Phys. Chem. C 113 2009 7594
56. T. Worren, K.H. Hansen, E. Lægsgaard, F. Besenbacher, and I. Stensgaard Surf. Sci. 477 2001 8
57. J. Goniakowski, and C. Noguera Phys. Rev. B 60 1999 16120