First-principles studies of H2S adsorption and dissociation on metal surfaces

Surface Science

Volumn 602, Issue 16, 2008, Pages 2758-2768

  Alfonso, Dominic R ^a,b  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b PARSONS CORPORATION   (United States)

Author keywords

Adatoms; Chemisorption; Density functional theory calculations; Low index single crystal surfaces; Metallic surfaces; Sulfur

Indexed keywords

ADSORPTION; PROBABILITY DENSITY FUNCTION;

ADATOMS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DISSOCIATIVE ADSORPTION; FIRST-PRINCIPLES; LOW INDEX SINGLE CRYSTAL SURFACES; METALLIC SURFACES; SULFUR;

DENSITY FUNCTIONAL THEORY;

EID: 49849085122     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2008.07.001     Document Type: Article

References (96)

1. Chianelli R.R. In: Bonnelle J.P. (Ed). Surface Properties and Catalysis by Non-metals (1983), Reidel, Dordrecht 361
2. Ando M., Suto T., Suzuki T., Tsuchida C., Nakayama C., Miura N., and Yamazoe N. Chem. Lett. 335 (1994)
3. Soo Yoo K., Sorenson I.W., and Glaunsinger W.S. J. Vac. Sci. Technol. A 12 (1994) 192
4. Roa F., Way J.D., McCormick R.L., and Paglieri S.N. Chem. Eng. J. 93 (2003) 11
5. Adhikari S., and Fernando S. Ind. Eng. Chem. Res. 45 (2006) 875
6. Rodriguez J.A., and Hrbek J. Acc. Chem. Res. 32 (1999) 719
7. Yu Y., Dixon-Warren S.J., and Astle N. Chem. Phys. Lett. 312 (1999) 455
8. Leavitt A.J., and Beebe Jr. T.P. Surf. Sci. 314 (1994) 23
9. Lahtinen J., Kantola P., Jaatinen S., Habermehl-Cwirzen K., Salo P., Vuorinen J., Lindroos M., Pussi K., and Seitsonen A.P. Surf. Sci. 599 (2005) 113
10. Campbell C.T., and Koel B.E. Surf. Sci. 183 (1987) 100
11. Koestner R.J., Salmeron M., Kollin E.B., and Gland J.L. Chem. Phys. Lett. 125 (1986) 134
12. Rovida G., and Pratesi F. Surf. Sci. 104 (1981) 609
13. Sotto M.P., and Boulliard J.C. Surf. Sci. 162 (1985) 285
14. Jaffey D.M., and Madix R.J. Surf. Sci. 314 (1991) 23
15. Fruhberger B., Grunze M., and Dwyer D.J. J. Phys. Chem. 98 (1998) 609
16. Bondzie V., Dixon-Warren S.J., and Yu Y. J. Chem. Phys. 111 (1999) 10670
17. Leung K.T., Zhang X.S., and Shirley D.A. J. Phys. Chem. 93 (1989) 6164
18. Gland J.L., Kollin E.B., and Zaera F. Langmuir 4 (1988) 118
19. Baca A.G., Schulz M.A., and Shirley D.A. J. Chem. Phys. 81 (1984) 6304
20. Zhou Y., and White J.M. Surf. Sci. 183 (1987) 363
21. McGrath R., MacDowell A.A., Hashizume T., Sette F., and Citrin P.H. Phys. Rev. B 40 (1989) 9457
22. Huntley D.R. Surf. Sci. 240 (1990) 13
23. Berndt W., Hora R., and Scheffler M. Surf. Sci. 117 (1982) 188
24. Hedge R.I., and White J.M. J. Phys. Chem. 90 (1986) 296
25. Fischer G.B. Surf. Sci. 87 (1979) 215
26. Battacharaya A.K., Clarke L.J., and Morales de la Garza L. J. Chem. Soc. Faraday Trans. 1 77 (1981) 2223
27. Kelemen S.R., and Fischer T.E. Surf. Sci. 87 (1979) 53
28. Jürgens D., Held G., and Pfnür H. Surf. Sci. 303 (1994) 77
29. Dennert R., Solokpwski M., and Pfnür H. Surf. Sci. 271 (1992) 1
30. Heuer D., Müller T., Pfnür H., and Kohler U. Surf. Sci. Lett. 297 (1993) L61
31. Chan C.M., and Weinberg W.H. J. Chem. Phys. 71 (1979) 3988
32. Perdereau M., and Oudar J. Surf. Sci. 20 (1970) 80
33. Wu Y.K., and Mitchell K.A.R. Can. J. Chem. Eng. 67 (1989) 1975
34. Luedecke J., Ettema A.R.H.F., Driver S.M., Scragg G., Kerkar M., Woodruff D.P., Cowie B.C.C., Jones R.G., and Bastow S. Surf. Sci. 366 (1996) 260
35. Warburton D.R., Wincott P.L., Thornton G., Quinn F.M., and Norman D. Surf. Sci. 211/212 (1989) 71
36. Maca F., Scheffler M., and Berndt W. Surf. Sci. 160 (1985) 467
37. Grillo M.E., Stampfl C., and Berndt W. Surf. Sci. 317 (1994) 84
38. Liu W., Mitchell K.A.R., and Berndt W. Surf. Sci. 393 (1997) L119
39. Speller S., Rauch T., Postnikov A., and Heiland W. Phys. Rev. B 61 (2000) 7297
40. Patterson C.H., and Lambert R.M. Surf. Sci. 187 (1987) 339
41. Yoon H.A., Materer N., Salmeron M., Hove M.A.V., and Somorjai G.A. Surf. Sci. 376 (1997) 254
42. Hayek K., Glassl H., Gutmann A., Leonhard H., Prutton M., Tear S.P., and Welton-Cook M.R. Surf. Sci. 152/153 (1985) 419
43. Hayek K., Glassl H., Gutmann A., Leonhard H., Prutton M., Tear S.P., and Welton-Cook M.R. Surf. Sci. 175 (1986) 535
44. Rodriguez J.A., Hrbek J., Kuhn M., Jirsak T., and Chatuverdi S. J. Chem. Phys. 113 (2000) 11284
45. Wong K.C., Liu W., Saidy M., and Mitchell K.A.R. Surf. Sci. 345 (1996) 101
46. Yoon H.A., Salmeron M., and Somorjai G.A. Surf. Sci. 395 (1998) 268
47. Santoni A., Cowie B.C.C., Scarel G., and Dhanak V.R. Surf. Sci. 388 (1997) 254
48. Aloisi G.D., Cavallini M., Innocenti M., Foresti L., Pezzatini G., and Guidelli R. J. Phys. Chem. B 101 (1997) 4774
49. Heinz R., and Rabe J.P. Langmuir 11 (1995) 506
50. Min B.K., Alemozafar A.R., Biener M.M., Biener J., and Friend C.M. Topics in Catal. 36 (2005) 77
51. Gao X., Zhang Y., and Weaver M.J. J. Phys. Chem. B 96 (1992) 4156
52. Vencat C., Vela M.E., Benitez G.A., Gago J.A.M., Torrelles X., and Salvarezza R.C. J. Phys. Condens. Matter 18 (2006) R867
53. Craper M.D., Riley C.E., Sweeney P.J., McConville C.F., Woodruff D.P., and Jones R.G. Surf. Sci. 182 (1987) 213
54. Wahlstrom E., Ekvall I., Olin H., Lindgren S.A., and Wallden L. Phys. Rev. B 60 (1999) 10699
55. Saidy M., and Mitchell K.A.R. Surf. Sci. 441 (1999) 425
56. Alfonso D.R., Cugini A.V., and Sorescu D.C. Catal. Today 99 (2005) 315
57. Albenze E.J., and Shamsi A. Surf. Sci. 600 (2006) 3202
58. Jiang D.E., and Carter E.A. J. Phys. Chem. B 108 (2004) 19140
59. Jiang D.E., and Carter E.A. Surf. Sci. 583 (2005) 60
60. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
61. Kresse G., and Fürthmuller J. Phys. Rev. B 54 (1996) 11169
62. Perdew J.P., Burke K., and Enzerhof M. Phys. Rev. Lett. 77 (1996) 3865
63. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
64. Kittel C. Introduction to Solid State Physics. sixth ed. (1986), Wiley, NY
65. Neugebauer J., and Scheffler M. Phys. Rev. B 46 (1992) 16067
66. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
67. Methfessel M., and Paxton A.T. Phys. Rev. B 40 (1989) 3616
68. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
69. Kresse G., and Hafner J. J. Phys. Condens. Matter 6 (1994) 8245
70. Mills G., Jönsson H., and Schenter G. Surf. Sci. 324 (1995) 305
71. Henkelman G., Uberuaga B.P., and Jönsson H. J. Chem. Phys. 113 (2000) 9901
72. Michealides A., and Hu P. J. Am. Chem. Soc. 122 (2000) 9866
73. Choi Y.M., Compson C., and Lin M.C. Chem. Phys. Lett. 421 (2006) 179
74. Galea N.M., Kadantsev E.S., and Ziegler T. J. Phys. Chem. C 111 (2007) 14457
75. Michaelides A., and Hu P. J. Chem. Phys. 115 (2001) 8570
76. Alfe D., and Gillan M.J. J. Phys. Condens. Matter 18 (2006) L451
77. Pozzo M., Carlini G., Rosei R., and Alfe D. J. Chem. Phys. 126 (2007) 164706
78. Kitajima Y., Yagi S., Yokoyama T., Imanishi A., Takemaka S., and Ohta T. Surf. Sci. 320 (1994) L89
79. Ku Y., and Overbury S.H. Surf. Sci. 276 (1992) 262
80. Demuth J.E. Chem. Phys. Lett. 45 (1977) 12
81. Dhanak V.R., Shard A.G., Cowie B.C.C., and Santoni A. Surf. Sci. 410 (1998) 321
82. Alfonso D.R., Cugini A.V., and Sholl D.S. Surf. Sci. 546 (2003) 12
83. Gottschalck J., and Hammer B. J. Chem. Phys. 116 (2002) 784
84. Mavrikakis M., Rempel J., Greeley J., Hansen L.B., and Nørskov J.K. J. Chem. Phys. 117 (2002) 6737
85. Greeley J., and Mavrikakis M. J. Phys. Chem. B 109 (2005) 3460
86. Greeley J., and Mavrikakis M. J. Am. Chem. Soc. 124 (2002) 7193
87. Michaelides A., and Hu P. J. Am. Chem. Soc. 128 (2001) 4235
88. Watson G.W., Wells R.P.K., Willock D.J., and Hutchings G.J. J. Phys. Chem. B 105 (2001) 4889
89. Graham A.P., Menzel A., and Toennies J.P. J. Chem. Phys. 111 (1999) 1676
90. Richter L.J., and Ho W. Phys. Rev. B 36 (1987) 9797
91. Krekelberg W.P., Greeley J., and Mavrikakis M. J. Phys. Chem. B 108 (2004) 987
92. Felter T.E., Sowa E.C., and van Hove M.A. Phys. Rev. B 40 (1989) 891
93. Christmann K., Behm R.J., Ertl G., van Hove M.A., and Weiberg W.H. J. Chem. Phys. 70 (1979) 4168
94. Gravil P.A., and Toulhoat H. Surf. Sci. 430 (1999) 176
95. Alfonso D.R. Surf. Sci. 596 (2005) 229
96. Chase J.M.W. NIST-JANAF Thermochemical Tables vol. 1 (1989), Hemisphere, New York