Ab initio study of MoS2 and Li adsorbed on the (1010) face of MoS2

Physical Chemistry Chemical Physics

Volumn 2, Issue 8, 2000, Pages 1815-1827

  Alexiev, Valentin ^a   Prins, Roel ^b   Weber, Thomas ^b  

^a INSTITUTE OF CATALYSIS   (Bulgaria)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

LITHIUM; MOLYBDENUM; SULFUR;

ADSORPTION; ARTICLE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; ELECTRODIAGNOSIS; ELECTRON TRANSPORT; GEOMETRY; MATHEMATICAL COMPUTING; STRUCTURE ANALYSIS;

EID: 0034655679     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a909293e     Document Type: Article

References (72)

1. 1 R. H. Friend and A. D. Yoffe, Adv. Phys., 1987, 36, 2.
2. 2 B. C. Gates, Catalytic Chemistry, Wiley, New York, 1992.
3. 3 G. A. Somorjai, Introduction to Surface Chemistry and Catalysis, Wiley, New York, 1994.
4. 4 H. Topsøe, B. S. Clausen and F. E. Massoth, in Hydrotreating Technology, Catalysis Science and Technology, ed. J. A. Anderson and M. Boudart, Springer, Berlin, 1996, vol. 11, p. 1.
5. 5 J. R. Lince, T. B. Stewart, M. M. Hills, J. A. Yarmoff and A. Taleb-Ibrahimi, Surf. Sci., 1989, 223, 65.
6. 6 T. D. Durbin, J. R. Lince, S. V. Didziulis, D. K. Stick and J. A. Yarmoff, J. Vac. Sci. Technol. A, 1992, 10, 2529.
7. 7 I. T. McGovern, E. Dietz, H. H. Rotermund, A. M. Bradshaw, W. Braun, W. Radeik and J. F. McGilp, Surf. Sci., 1985, 152/153, 1203.
8. 8 R. Prins, V. H. J. de Beer and G. A. Somorjai, Catal. Rev.-Sci. Eng., 1989, 31, 1.
9. 9 Transition Metal Sulphides - Chemistry and Catalysis, ed. Th. Weber, R. Prins and R. A. van Santen, Kluwer, Dordrecht, 1998, ch. 6-12.
10. 10 A. Simunek and G. Wiech, Phys. Rev. Sect. B, 1984, 30, 923.
11. 11 P. Mamy, Boufelja and B. Carricaburu, Phys. Status Solidi B, 1987, 141, 467.
12. 12 L. Ley, R. H. Williams and P. C. Kemeny, Nuovo Cimento, 1977, 39, 715.
13. 13 I. Abbati, L. Braicovich, C. Carbone, J. Nogami, I. Lindau and U. Del Pennino, J. Electron Spectrosc. Relat. Phenom., 1986, 40, 353.
14. 14 Y. Ohno, K. Hirama, S. Nakai, C. Sugiura and S. Okada, Phys. Rev. Sect. B, 1983., 27, 3881.
15. 15 Y. Ohno, K. Hirama, S. Nakai, C. Sugiura and S. Okada, J. Phys. C, 1983, 16, 6695.
16. 16 J. Lince, S. V. Didziulis and J. A. Yarmoff, Phys. Rev. Sect. B, 1991, 43, 4641.
17. 17 Y. Kadowaki, K. Aika, H. Kondoh and H. Nozoye, Surf. Sci., 1993, 287/288, 396.
18. 18 L. F. Mattheis, Phys. Rev. Sect. B, 1973, 8, 3719.
19. 19 J. A. Wilson, F. J. DiSalvo and S. Mahajan, Adv. Phys., 1975, 24, 117.
20. 20 R. Coehoorn, C. Haas, J. Dijkstra, C. J. F. Flipse, R. A. de Groot and A. Wold, Phys. Rev. Sect. B, 1987, 35, 6195.
21. 21 R. Coehoorn, C. Haas and R. A. de Groot, Phys. Rev. Sect. B, 1987, 35, 6203.
22. 22 C. Rovira and M.-H. Whangbo, Inorg. Chem., 1993, 32, 4094.
23. 23 S.-H. Cai and C.-W. Liu, J. Mol. Struct., 1996, 362, 379.
24. 24 P. Raybaud, G. Kresse, J. Hafner and H. Toulhoat, J. Phys.: Condens. Matter, 1997, 9, 11085.
25. 25 P. Raybaud, G. Kresse, J. Hafner and H. Toulhoat, J. Phys. Condens. Matter, 1997, 9, 11107.
26. 26 P. Raybaud, J. Hafner, G. Kresse and H. Toulhoat, Surf. Sci., 1998, 407, 237.
27. 27 Theoretical Aspects of Heterogeneous Catalysis, ed. S. Harris, R. R. Chianelli and J. B. Moffat, Van Nostrand Reinhold, New York, 1990.
28. 28 J. K. Nørskov, B. S. Clausen and H. Topsøe, Catal. Lett., 1992, 13, 1.
29. 29 P. Sabatier, Ber. Dtsch. Chem. Ges., 1911, 44, 1984.
30. 30 M. Boudart, Chem. Eng. Prog., 1961, 57(8), 33.
31. 31 M. C. Zonnevylle, R. Hoffmann and S. Harris, Surf. Sci., 1988, 199, 320.
32. 32 R. Pis Diez and A. H. Jubert, J. Mol. Catal., 1993, 83, 219.
33. 33 P. C. H. Mitchell and C. Plant, Bull. Soc. Chim. Belg., 1995, 104, 293.
34. 34 L. S. Byskov, B. Hammer, J. K. Nørskov, B. S. Clausen and H. Topsøe, Catal. Lett., 1997, 47, 177.
35. 35 L. S. Byskov, J. K. Nørskov, B. S. Clausen and H. Topsøe, in Transition Metal Sulphides - Chemistry and Catalysis, ed. Th. Weber, R. Prins and R. A. van Santen, Kluwer, Dordrecht, 1998, ch. 6, p. 155.
36. 36 L. S. Byskov, J. K. Nørskov, B. S. Clausen and H. Topsøe, J. Catal., 1999, 187, 109.
37. 37 S. Kennou, S. Ladas and C. Papageorgopoulos, Surf. Sci., 1985, 152/153, 1213.
38. 38 S. Kennou, S. Ladas and C. Papageorgopoulos, Surf. Sci., 1985, 164, 290.
39. 39 C. Pisani, R. Dovesi and C. Roetti, Hartree Fock Ab Initio Treatment of Crystalline Systems, Springer, Berlin, 1988.
40. 40 R. Dovesi, V. R. Saunders, C. Roetti, M. Causa, N. M. Harrison, R. Orlando and E. Arpa, CRYSTAL95, User's manual, 1996.
41. 41 M. Causà, R. Dovesi, C. Pisani and C. Roetti, Phys. Rev. Sect. B, 1986, 33, 1308.
42. 42 M. Causà, R. Dovesi, C. Roetti, E. Kotomin and V. R. Saunders, Chem. Phys. Lett., 1987, 140, 120.
43. 43 R. Dovesi, C. Pisani and C. Roetti, J. Chem. Phys., 1987, 86, 6967.
44. 44 A. C. Hess and V. R. Saunders, J. Phys. Chem., 1992, 96, 4367.
45. 45 C. Pisani, R. Roetti, C. Freyra-Fava, E. Apra, V. R. Saunders and N. M. Harrison, Philos. Trans. R. Soc. London, Ser. A, 1992, 341, 203.
46. 46 D. G. Clerc, R. D. Poshusta and A. C. Hess, J. Phys. Chem., 1996, 100, 15735.
47. 47 F. Frechard and P. Sautet, Surf. Sci., 1997, 389, 131.
48. 48 M. Causà, R. Dovesi and F. Ricca, Surf. Sci., 1990, 237, 312.
49. 49 M. Causà, R. Dovesi and F. Ricca, Surf. Sci., 1993, 280, 1.
50. 50 J. P. Perdew and Y. Wang, Phys. Rev. Sect. B, 1986, 33, 8800.
51. 51 J. P. Perdew and Y. Wang, Phys. Rev. Sect. B, 1989, 40, 3399.
52. 52 J. P. Perdew and Y. Wang, Phys. Rev. Sect. B, 1992, 45, 13244.
53. 53 K. D. Bronsema, J. L. De Boer and F. Jellinek, Z. Anorg. Allg. Chem., 1986, 540, 15.
54. 54 J. P. Perdew, in Electronic Structure of Solids, ed. P. Ziesche and H. Eschrig, Akademie-Verlag, Berlin, 1991, p. 11.
55. 55 J. L. Feldman, J. Phys. Chem. Solids, 1976, 37, 1141.
56. 56 C. Lee, W. Yang and R. G. Parr, Phys. Rev. Sect. B, 1988, 37, 785.
57. 57 Handbook of Chemistry and Physics, ed. R. C. Weast, CRC Press, Boca Raton, FL, 75th edn., 1995.
58. 58 S. C. Miller and W. F. Love, Tables of Irreducible Representations of Space Groups and Corepresentations of Magnetic Space Groups, Pruett, Boulder, CO, 1967.
59. 59 F. Wypych and R. Schöllhorn, J. Chem. Soc., Chem. Commun., 1992, 2386.
60. 60 P. Joensen, E. D. Crozier, N. Alberding and R. F. Frindt, J. Phys. C., 1987, 20, 4043.
61. 61 K. E. Dungey, M. D. Curtis and J. E. Penner-Hahn, Chem. Mater., 1998, 10, 2152.
62. 62 F. Wypych, Th. Weber and R. Prins, Chem. Mater., 1998, 10, 723.
63. 63 F. Wypych, C. Solenthaler, R. Prins and Th. Weber, J. Solid State Chem., 1999, 144, 430.
64. 64 A. Altibelli, C. Joachim and P. Sautet, Surf. Sci., 1996, 367, 209.
65. 65 M. M. Disko, M. M. J. Treacy, S. B. Rice, R. R. Chianelli, J. B. Gland, T. H. Halbert and A. F. Ruppert, Ultramicroscopy, 1987, 23, 313.
66. 66 J. Bulicz, L. Morales de la Garza and S. Fuentes, Surf. Sci., 1996, 365, 411.
67. 67 J. G. Kushmerick and P. S. Weiss, J. Phys. Chem. B, 1998, 102, 10094.
68. 68 Y. Kadowaki, K. Aika, H. Condoh and H. Nozoye, Surf. Sci., 1993, 287/288, 396.
69. 69 D. S. Newsome, Catal. Rev.-Sci. Eng., 1980, 21, 275.
70. 70 R. G. Herman, Stud. Surf. Sci. Catal., 1991, 64, 265.
71. 71 B. K. Miremadi and S. R. Morrison, J. Catal., 1987, 103, 334.
72. 72 B. K. Miremadi, T. Cowan and S. R. Morrison, J. Appl. Phys., 1991, 69, 6373.