Interplay between subsurface ordering, surface segregation, and adsorption on Pt-Ti(111) near-surface alloys

Langmuir

Volumn 28, Issue 10, 2012, Pages 4683-4693

  Chen, Wei ^a   Dalach, P ^b   Schneider, William F ^c   Wolverton, C ^a  

^a Northwestern University   (United States)

^b NORTHWESTERN UNIVERSITY   (United States)

^c University of Notre Dame   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION BEHAVIOR; ATOMIC CONFIGURATION; CLEAN SURFACES; CLOSE-PACKED PLANES; CLUSTER EXPANSION; ENERGY CHANGES; ENERGY PENALTIES; FINITE TEMPERATURES; FIRST-PRINCIPLES; MONTE CARLO SIMULATIONS; NEAR SURFACE ALLOYS; NO ADSORPTION; ORDER-DISORDER TRANSITION TEMPERATURE; SUBSURFACE ALLOYS; SUBSURFACE LAYER; SUBSURFACE STRUCTURES; SURFACE ALLOYS; TI ATOMS; TI COMPOUNDS;

ADSORBATES; ADSORPTION; ALLOYS; ATOMS; BINDING ENERGY; MONTE CARLO METHODS; PLATINUM; PLATINUM ALLOYS; PLATINUM COMPOUNDS; SURFACE SEGREGATION;

TITANIUM ALLOYS;

EID: 84863265914     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/la204843q     Document Type: Article

References (88)

1. Christensen, C. H.; Norskov, J. K. J. Chem. Phys. 2008, 128, 182503
2. Tao, F.; Grass, M. E.; Zhang, Y. W.; Butcher, D. R.; Renzas, J. R.; Liu, Z.; Chung, J. Y.; Mun, B. S.; Salmeron, M.; Somorjai, G. A. Science 2008, 322, 932
3. Menning, C. A.; Chen, J. G. J. Chem. Phys. 2008, 128, 164703
4. Xu, Y.; Ruban, A. V.; Mavrikakis, M. J. Am. Chem. Soc. 2004, 126, 4717
5. Greeley, J.; Mavrikakis, M. Nat. Mater. 2004, 3, 810
6. Ma, Y. G.; Balbuena, P. B. J. Phys. Chem. C 2008, 112, 14520
7. Lovvik, O. M.; Opalka, S. M. Surf. Sci. 2008, 602, 2840
8. Kitchin, J. R.; Reuter, K.; Scheffler, M. Phys. Rev. B 2008, 77, 075437
9. Callejas-Tovar, R.; Balbuena, P. B. Surf. Sci. 2008, 602, 3531
10. Soto-Verdugo, V.; Metiu, H. Surf. Sci. 2007, 601, 5332
11. Greeley, J.; Jaramillo, T. F.; Bonde, J.; Chorkendorff, I. B.; Norskov, J. K. Nat. Mater. 2006, 5, 909
12. Masel, R. I. Principles of adsorption and reaction on solid surfaces; Wiley: New York, 1996.
13. Han, B. C.; Van der Ven, A.; Ceder, G.; Hwang, B. J. Phys. Rev. B 2005, 72, 205409
14. Okamoto, H. J. Phase Equilib. Diffus. 2009, 30, 217
15. Biggs, T.; Cornish, L. A.; Witcomb, M. J.; Cortie, M. B. J. Alloys Compd. 2004, 375, 120
16. Murray, J. L. Phase diagrams of binary titanium alloys; ASM International: Metals Park, OH, 1987.
17. Meschter, P.; Worrell, W. Metall. Mater. Trans. A 1976, 7, 299
18. Pietroko., P. Nature 1965, 206, 291
19. Taylor, R. H.; Curtarolo, S.; Hart, G. L. W. J. Am. Chem. Soc. 2010, 132, 6851
20. Plass, R.; Last, J. A.; Bartelt, N. C.; Kellogg, G. L. Nature 2001, 412, 875
21. Tober, E. D.; Farrow, R. F. C.; Marks, R. F.; Witte, G.; Kalki, K.; Chambliss, D. D. Phys. Rev. Lett. 1998, 81, 1897
22. Chen, W.; Schmidt, D.; Schneider, W. F.; Wolverton, C. J. Phys. Chem. C 2011, 115, 17915
23. Sachtler, J. W. A.; Somorjai, G. A. J. Catal. 1983, 81, 77
24. Luo, J.; Maye, M. M.; Petkov, V.; Kariuki, N. N.; Wang, L.; Njoki, P.; Mott, D.; Lin, Y.; Zhong, C.-J. Chem. Mater. 2005, 17, 3086
25. Stephens, J. A.; Ham, H. C.; Hwang, G. S. J. Phys. Chem. C 2010, 114, 21516
26. Ding, E.; More, K. L.; He, T. J. Power Sources 2008, 175, 794
27. He, T.; Kreidler, E.; Xiong, L. F.; Ding, E. R. J. Power Sources 2007, 165, 87
28. Chen, W. H.; Paul, J. A. K.; Barbieri, A.; Vanhove, M. A.; Cameron, S.; Dwyer, D. J. J. Phys., Condens. Matter 1993, 5, 4585
29. Chen, W. H.; Severin, L.; Gothelid, M.; Hammar, M.; Cameron, S.; Paul, J. Phys. Rev. B 1994, 50, 5620
30. Ruban, A. V.; Skriver, H. L.; Norskov, J. K. Phys. Rev. B 1999, 59, 15990
31. Duan, Z. Y.; Zhong, J.; Wang, G. F. J. Chem. Phys. 2010, 133, 114701
32. Ma, Y. G.; Balbuena, P. B. Surf. Sci. 2008, 602, 107
33. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758
34. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244
35. Fontaine, D. D. Cluster Approach to Order-Disorder Transformations in Alloys. In Solid State Physics; Henry, E.; David, T., Eds.; Academic Press: New York, 1994; Vol. 47, pp 33.
36. Sanchez, J. M.; Ducastelle, F.; Gratias, D. Physica A 1984, 128, 334
37. Zunger, A. First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds. In Statics and Dynamics of Alloy Phase Transformations; Turchi, P. E. A.; Gonis, A., Eds.; Plenum Press: New York, 1992; pp 361.
38. Wolverton, C.; Zunger, A. Phys. Rev. Lett. 1995, 75, 3162
39. Wolverton, C.; Ozolins, V.; Zunger, A. Phys. Rev. B 1998, 57, 4332
40. Predith, A.; Ceder, G.; Wolverton, C.; Persson, K.; Mueller, T. Phys. Rev. B 2008, 77, 144104
41. Barabash, S. V.; Blum, V.; Muller, S.; Zunger, A. Phys. Rev. B 2006, 74, 035108
42. Ozolins, V.; Wolverton, C.; Zunger, A. Phys. Rev. B 1998, 58, R5897
43. Ozolins, V.; Wolverton, C.; Zunger, A. Phys. Rev. B 1998, 57, 6427
44. Wolverton, C.; Zunger, A. Comput. Mater. Sci. 1997, 8, 107
45. Wolverton, C.; Defontaine, D.; Dreysse, H. Phys. Rev. B 1993, 48, 5766
46. Levy, O.; Hart, G. L. W.; Curtarolo, S. J. Am. Chem. Soc. 2010, 132, 4830
47. Barabash, S. V.; Ozolins, V.; Wolverton, C. Phys. Rev. Lett. 2008, 101, 155704
48. Wolverton, C.; Defontaine, D. Phys. Rev. B 1994, 49, 8627
49. Barthlein, S.; Winning, E.; Hart, G. L. W.; Muller, S. Acta Mater. 2009, 57, 1660
50. Van der Ven, A.; Ceder, G. Phys. Rev. B 2005, 71, 054102
51. Wolverton, C.; Ozolins, V.; Zunger, A. J. Phys., Condens. Matter 2000, 12, 2749
52. Wolverton, C.; Zunger, A. Phys. Rev. B 1995, 52, 8813
53. Wolverton, C.; Zunger, A. Phys. Rev. B 1995, 51, 6876
54. Barthlein, S.; Hart, G. L. W.; Zunger, A.; Muller, S. J. Phys., Condens. Matter 2007, 19, 032201
55. Blum, V.; Zunger, A. Phys. Rev. B 2004, 70, 155108
56. Dalach, P.; Ellis, D. E.; van de Walle, A. Phys. Rev. B 2012, 85, 014108
57. Wang, J. W.; Wolverton, C.; Muller, S.; Liu, Z. K.; Chen, L. Q. Acta Mater. 2005, 53, 2759
58. Vaithyanathan, V.; Wolverton, C.; Chen, L. Q. Acta Mater. 2004, 52, 2973
59. Wolverton, C. Philos. Mag. Lett. 1999, 79, 683
60. Asta, M.; Ozolins, V.; Woodward, C. JOM-J. Miner. Met. Mater. Soc. 2001, 53, 16
61. Wolverton, C.; Zunger, A. Phys. Rev. Lett. 1998, 81, 606
62. de Dompablo, M. E. A. Y.; Van der Ven, A.; Ceder, G. Phys. Rev. B 2002, 66, 064112
63. Aydinol, M. K.; Kohan, A. F.; Ceder, G.; Cho, K.; Joannopoulos, J. Phys. Rev. B 1997, 56, 1354
64. Chen, W.; Schmidt, D.; Schneider, W. F.; Wolverton, C. Phys. Rev. B 2011, 83, 075415
65. Yuge, K.; Seko, A.; Kuwabara, A.; Oba, F.; Tanaka, I. Phys. Rev. B 2007, 76, 045407
66. Lerch, D.; Wieckhorst, O.; Hammer, L.; Heinz, K.; Muller, S. Phys. Rev. B 2008, 78, 121405
67. Wieckhorst, O.; Muller, S.; Hammer, L.; Heinz, K. Phys. Rev. Lett. 2004, 92, 195503
68. Schmidt, D. J.; Chen, W.; Wolverton, C.; Schneider, W. F. J. Chem. Theory Comput. 2012, 8, 264
69. Stone, M. J. R. Stat. Soc., Ser. B (Methodological) 1977, 39, 44
70. Dalach, P.; Ellis, D. E.; van de Walle, A. Phys. Rev. B 2010, 82, 144117
71. Hart, G. L. W.; Blum, V.; Walorski, M. J.; Zunger, A. Nat. Mater. 2005, 4, 391
72. Blum, V.; Hart, G. L. W.; Walorski, M. J.; Zunger, A. Phys. Rev. B 2005, 72, 165113
73. Kitchin, J. R.; Norskov, J. K.; Barteau, M. A.; Chen, J. G. J. Chem. Phys. 2004, 120, 10240
74. Hsieh, S.; Matsumoto, T.; Batzill, M.; Koel, B. E. Phys. Rev. B 2003, 68, 205417
75. Donkersloot, H.; Van Vucht, J. J. Less Common Met. 1970, 20, 83
76. Massalski, T. B.; Murray, J. L.; Bennett, L. H.; Baker, H. Binary alloy phase diagrams; American Society for Metals: Metals Park, OH, 1986.
77. Wolverton, C.; Ceder, G.; Defontaine, D.; Dreysse, H. Phys. Rev. B 1993, 48, 726
78. Curtarolo, S.; Morgan, D.; Ceder, G. Calphad 2005, 29, 163
79. van de Walle, A.; Ceder, G. J. Phase Equilib. 2002, 23, 348
80. van de Walle, A. Calphad 2009, 33, 266
81. Ghosh, G.; van de Walle, A.; Asta, M. Acta Mater. 2008, 56, 3202
82. Burton, B. P.; van de Walle, A.; Kattner, U. J. Appl. Phys. 2006, 100, 113528
83. Narasimhan, S.; Vanderbilt, D. Phys. Rev. Lett. 1992, 69, 1564
84. Kaburagi, M.; Kanamori, J. J. Phys. Soc. Jpn. 1978, 44, 718
85. Kaburagi, M.; Kanamori, J. Prog. Theor. Phys. 1975, 54, 30
86. Wannier, G. H. Phys. Rev. 1950, 79, 357
87. Kaburagi, M.; Kanamori, J. Jpn. J. Appl. Phys. Suppl. 1974, 2, 145
88. Allred, A. L. J. Inorg. Nucl. Chem. 1961, 17, 215