Identification of sulfur-tolerant bimetallic surfaces using dft parametrized models and atomistic thermodynamics

ACS Catalysis

Volumn 1, Issue 4, 2011, Pages 399-407

  Inoǧlu, Nilay ^a   Kitchin, John R ^a,b  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

Author keywords

atomistic thermodynamics; bimetallic surface structures; d band width formalism; electronic structure modification; segregation; solid state table; sulfur tolerance

Indexed keywords

ATOMISTIC THERMODYNAMICS; BIMETALLIC SURFACE STRUCTURES; D-BAND WIDTH FORMALISM; ELECTRONIC STRUCTURE MODIFICATION; SEGREGATION; SULFUR TOLERANCE;

ADSORPTION; ALLOYING; ALLOYS; CATALYSTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; SULFUR; SURFACE STRUCTURE; THERMODYNAMICS; TRANSITION METALS;

SURFACE SEGREGATION;

EID: 79953651013     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs200039t     Document Type: Article

References (44)

1. Bartholomew, C. H.; Agrawal, P. K.; Katzer, J. R. Adv. Catal. 1982, 31, 135
2. Rodriguez, J. A.; Hrbek, J. Acc. Chem. Res. 1999, 32, 719
3. Rodriguez, J. A.; Hrbek, J.; Kuhn, M.; Jirsak, T.; Chaturvedi, S.; Maiti, A. J. Chem. Phys. 2000, 113, 11284
4. Inoglu, N.; Kitchin, J. R. J. Catal. 2009, 261, 188
5. Jiang, H.; Yang, H.; Hawkins, R.; Ring, Z. Catal. Today 2007, 125, 282
6. Rodriguez, J. A.; Kuhn, M.; Hrbek, J. Chem. Phys. Lett. 1996, 251, 13
7. Alfonso, D. R.; Cugini, A. V.; Sholl, D. S. Surf. Sci. 2003, 546, 12
8. Zhao, X. Y.; Liu, P.; Hrbek, J.; Rodriguez, J. A.; Perez, M. Surf. Sci. 2005, 592, 25
9. Rodriguez, J. A.; Kuhn, M. J. Phys. Chem. 1995, 99, 9567
10. Kuhn, M.; Rodriguez, J. A. J. Phys. Chem. 1994, 98, 12059
11. Kuhn, M.; Rodriguez, J. A. Chem. Phys. Lett. 1994, 231, 199
12. Kuhn, M.; Rodriguez, J. A. Surf. Sci. 1996, 355, 85
13. Greeley, J.; Nørskov, J. K. Surf. Sci. 2007, 601, 1590
14. Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I. B.; Nørskov, J. K. Nat. Mater. 2006, 5, 909
15. Greeley, J.; Nørskov, J. K. Surf. Sci. 2005, 592, 104
16. Hammer, B.; Nørskov, J. K. Nature 1995, 376, 238
17. Hammer, B.; Nørskov, J. K. Surf. Sci. 1995, 343, 211
18. Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; Chen, J. G. J. Chem. Phys. 2004, 120, 10240
19. Greeley, J.; Mavrikakis, M. J. Phys. Chem. B 2005, 109, 3460
20. Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Phys. Rev. Lett. 1998, 81, 2819
21. Mortensen, J. J.; Hammer, B.; Nørskov, J. K. Phys. Rev. Lett. 1998, 80, 4333
22. Inoglu, N.; Kitchin, J. R. Mol. Simul. 2009, 35, 936
23. Hyman, M. P.; Loveless, B. T.; Medlin, J. W. Surf. Sci. 2007, 601, 5382
24. Xin, H.; Linic, S. J. Chem. Phys. 2010, 132, 221101
25. Miller, S. D.; Inoglu, N.; Kitchin, J. R. J. Chem. Phys. 2011, in press.
26. Inoglu, N.; Kitchin, J. R. Phys. Rev. B 2010, 82, 045414
27. Inoglu, N.; Kitchin, J. R. Mol. Simul. 2010, 36, 633
28. Harrison, W. A. Electronic Structure and the Properties of Solids; Dover Publication, Inc.: New York, 1989.
29. DACAPO; https://wiki.fysik.dtu.dk/dacapo.
30. Vanderbilt, D. Phys. Rev. B 1993, 41, 7892
31. Laasonen, K.; Pasquarello, A.; Car, R.; Lee, C.; Vanderbilt, D. Phys. Rev. B 1993, 47, 10142
32. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244
33. Kitchin, J. R.; Reuter, K.; Scheffler, M. Phys. Rev. B 2008, 77, 075437
34. Christensen, A.; Ruban, A. V.; Stoltze, P.; Jacobsen, K. W.; Skriver, H. L.; Nørskov, J. K.; Besenbacher, F. Phys. Rev. B 1997, 56, 5822
35. Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; Chen, J. G. Phys. Rev. Lett. 2004, 93, 156801
36. Abild-Pedersen, F.; Greeley, J.; Studt, F.; Rossmeisl, J.; Munter, T. R.; Moses, P. G.; Skulason, E.; Bligaard, T.; Nørskov, J. K. Phys. Rev. Lett. 2007, 99, 016105
37. Jones, G.; Bligaard, T.; Abild-Pedersen, F.; Nørskov, J. K. J. Phys. Condens. Matter 2008, 20, 064239
38. Rodriguez, J. A.; Chaturvedi, S.; Jirsak, T. Chem. Phys. Lett. 1998, 296, 421
39. Gravil, P. A.; Toulhoat, H. Surf. Sci. 1999, 430, 176
40. Feibelman, P. J.; Hamann, D. R. Surf. Sci. 1985, 149, 48
41. Schumacher, N.; Boisen, A.; Dahl, S.; Kandoi, S.; Grabow, L. C.; Dumesic, J. A.; Mavrikakis, M.; Chorkendorff, I. J. Catal. 2005, 229, 265
42. Stull, D. R.; Prophet, H. Janaf Thermochemical Tables, 2 nd ed.; National Standards Reference Data Series, National Bureau of Standards: Washington D.C., 1971.
43. Iyoha, O.; Enick, R.; Killmeyer, R.; Morreale, B. J. Membr. Sci. 2007, 305, 77
44. Rodriguez, J. A.; Kuhn, M.; Hrbek, J. J. Phys. Chem. 1996, 100, 3799