Structure and stability of β-Mo2C bulk and surfaces: A density functional theory study

Surface Science

Volumn 603, Issue 6, 2009, Pages 852-859

  Shi, Xue Rong ^a,b   Wang, Sheng Guang ^a   Wang, Hui ^a,b   Deng, Chun Mei ^a,b   Qin, Zhangfeng ^a   Wang, Jianguo ^a  

^a INSTITUTE OF COAL CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

Beta molybdenum carbides; Density functional calculations; Surface free energy

Indexed keywords

A DENSITIES; BETA MOLYBDENUM CARBIDES; CARBON LAYERS; DENSITY FUNCTIONAL CALCULATIONS; DENSITY FUNCTIONAL THEORY CALCULATIONS; LOW-INDEX SURFACES; RELAXATION DEGREES; SURFACE FREE ENERGY;

CARBIDES; FARM BUILDINGS; FREE ENERGY; MOLYBDENUM;

DENSITY FUNCTIONAL THEORY;

EID: 67650146449     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2009.01.041     Document Type: Article

References (41)

1. Liao J.J., Wilcox R.C., and Zee R.H. Scripta Metallurgica et Materialia 24 (1990) 1647
2. wu H.H.H., and Chen J.G. Chem. Rev. 105 (2005) 185
3. Nelson J.A., and Wagner M.J. Chem. Mater. 14 (2002) 4460
4. Lee J.S., Yeom M.H., and Lee D.-S. J. Mol. Catal. 62 (1990) 145
5. Lee J.S., Yeom M.H., Park K.Y., Nam I.-S., Chung J.S., Kim Y.G., and Moon S.H. J. Catal. 128 (1991) 126
6. Lee J.S., Locatelli S., Oyama S.T., and Boudart M. J. Catal. 125 (1990) 157
7. Ledoux M.J., Pham-Huu C., Dunlop H.M., and Guille J. J. Catal. 134 (1992) 383
8. Pistonesi C., Juan A., Farkas A.P., and Solymosi F. Surf. Sci. 602 13 (2008) 2206
9. Kitchin J.R., Nørskov J.K., Barteau M.A., and Chen J.G. Catal. Today 105 (2005) 66
10. Parthé E., and Sadagopan V. Acta Cryst. 16 (1963) 202
11. Liu P., Rodriguez J., Asakura T., Gomes J., and Nakamura K. J. Phys. Chem. B 109 (2005) 4575
12. Liu P., and Rodriguez J. J. Chem. Phys. 120 (2004) 5414
13. Hammer B., Hansen L.B., and Nørskov J.K. Phys. Rev. B 59 (1999) 413
14. Liu P., Rodriguez J.A., Hou H., and Muckerman J.T. J. Chem. Phys. 118 (2003) 737
15. Ren J., Huo C.-F., Wang J., Cao Z., Li Y.-L., and Jiao H. Surf. Sci. 600 (2006) 2329
16. Ren J., Wang J., Huo C.-F., Wen X.-D., Cao Z., Yuan S., Li Y., and Jiao H. Surf. Sci. 601 (2007) 1599
17. Dubois J., Epicier T., Esnouf C., Fantozzi G., and Convert P. Acta Metall. 8 (1988) 1891
18. Epicier T., Dubois J., Esnouf C., Fantozzi G., and Convert P. Acta Metall. 8 (1988) 1903
19. Fries R.J., and Kempter C.P. Analyt. Chem. 32 (1960) 1898
20. Haines J., Léger J.M., Chateau C., and Lowther J.E. J. Phys. Condens. Matter 13 (2001) 2447
21. Tominaga H., and Nagai M. J. Phys. Chem. B 109 (2005) 20415
22. Tominaga H., and Nagai M. Appl. Catal. A: General 328 (2007) 35
23. Tominaga H., and Nagai M. Appl. Catal. A: General 343 (2008) 95
24. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
25. Milman V., Winkler B., White J.A., Pickard C.J., Payne M.C., Akhmatskaya E.V., and Nobes R.H. Int. J. Quantum Chem. 77 (2000) 895
26. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Condens. Matter 14 (2002) 2717
27. Hammer B., Hansen L.B., and Nørskov J.K. Phys. Rev. B 59 (1999) 7413
28. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
29. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
30. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
31. Frankcombe T.J., and Løvvik O.M. J. Phys. Chem. B 110 (2006) 622
32. Chiou Jr. W.C., and Carter E.A. Surf. Sci. 530 (2003) 87
33. Deng C.-M., Huo C.-F., Bao L.-L., Shi X.-R., Li Y.-W., Wang J., and Jiao H. Chem. Phys. Lett. 448 (2007) 83
34. Siegel D.J., Hector Jr. L.G., and Adams J.B. Surf. Sci. 498 (2002) 321
35. Rapcewicz K., Chen B., Yakobson B., and Bernholc J. Phys. Rev. B 57 (1998) 7281
36. Batyrev I., Alavi A., and Finnis M.W. Faraday Discuss. 114 (2000) 33
37. Zhang W., and Smith J.R. Phys. Rev. B 61 (2000) 16883
38. Seigle L.L., Ghang C.L., and Sharma T.P. Metall. Trans. 10A (1979) 1223
39. Weast R.C., Astle M.J., and Beyer W.H. CRC Handbook of Chemistry and Physics. 67th ed. (1986), CRC Press, Boca Raton, FL
40. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833
41. Clair T.P.St., Oyama S.T., and Cox D.F. Surf. Sci. 511 (2002) 294