Interaction of -CClx (x=1-3) with Ru2 and RuSn dimers: A density functional study

Chemical Physics

Volumn 309, Issue 1 SPEC.ISS., 2005, Pages 15-22

  Duani, Helena ^a   Duarte, Hélio A ^a  

^a FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

CCl4; Dechlorination; DFT; Ru2; RuSn

Indexed keywords

CHLORINE; RUTHENIUM; TIN;

ADSORPTION; ARTICLE; ATOMIC PARTICLE; CATALYSIS; CHEMICAL INTERACTION; CHLORINATION; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; THERMODYNAMICS;

EID: 9744271729     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.02.026     Document Type: Article

References (41)

1. Karpinski Z., Early K., d'Itri J.L. J. Catal. 164:1997;378
2. Coq B., Figuéras F., Hub S., Tournigant D. J. Phys. Chem. 99:1995;11159
3. Deshmukh S., d'Itri J.L. J. Catal. 164:1998;378
4. Ahn B.S., Lee S.C., Moon D.J., Lee B.G. J. Mol. Catal. 106:1996;83
5. B.E. Bent, PhD Thesis, University of California, USA, 1986
6. Sard A.G., Dhanak V.R., Santoni A. Surf. Sci. 445:2000;309
7. Macleod N., Fryer J.R., Stirling D., Webb G. Catal. Today. 46:1998;37
8. Early K.O., Rhodes W.D., Kovalchuk V.I., d'Itri J.L. Appl. Catal. B. 26:2000;257
9. Palazov A., Bonev C., Shopov D., Lietz G., Sárkány A., Völter J. J. Catal. 103:1987;249
10. Neri G., Mercadante L., Milone C., Pietropaolo R., Galvagno S. J. Mol. Catal. A: Chem. 108:1996;41
11. Pouilloux; Y., Autin F., Guimon C., Barrault J. J. Catal. 176:1998;215
12. Bachiller-Baeza B., Guerrero-Ruiz A., Ramos-Rodriguez I. Appl. Catal. A. 192:2000;289
13. A.P.G. Sousa, Ph.D. Thesis, Federal University of Minas Gerais, Brazil, 2003
14. Neyman K.M., Rösch N. Surf. Sci. 307-309:2003;1193
15. See, for example: Duarte H.A., Salahub D.R. J. Chem. Phys. 108:1998;743. and references therein
16. Morese M.D. Chem. Rev. 86:1986;1049
17. Oliveira J.A., De Almeida W.B., Duarte H.A. Chem. Phys. Lett. 372:2003;650
18. Duarte H.A., Salahub D.R. J. Phys. Chem. B. 101:1997;7464
19. Blanchet C., Duarte H.A., Salahub D.R. J. Chem. Phys. 106:1997;8778
20. Andezelm J., Rocherfort A., Russo N., Salahub D.R. Surf. Sci. Lett. 235:1990;L319
21. Rochefort A., Andzelm J., Russo N., Salalahub D.R. J. Am. Chem. Soc. 112:1990;8239
22. Dalmázio I., Duarte H.A. J. Chem. Phys. 115:2001;1747
23. Xavier E.S., Duarte H.A. Int. J. Quant. Chem. 95:2003;164
24. Gomez-Sainero L.M., Cortes A., Seoane X.L., Arcoya A. Ind. Eng. Chem. Res. 39:2000;2849
25. Choi H.C., Choi S.H., Yang O.B., Lee J.S., Lee K.H., Kim Y.G. J. Catal. 161:1996;790
26. M.E. Casida, C. Daul, A. Goursot, A. Koester, L. Petterson, E. Proynov, A. St-Amant, D.R. Salahub, H.A. Duarte, N. Godbout, J. Guan, C. Jamorsk, M. Leboeuf, V. Malkin, O. Malkina, F. Sim, A. Vela, DeMon-KS Version 3.5, deMon Software, 1996
27. Becke A.D. Phys. Rev. A. 38:1988;3098
28. Perdew J.P. Phys. Rev. B. 33:1986;8822
29. Andzelm J., Radzio E., Salahhub D.R. J. Chem. Phys. 83:1985;4573
30. Goursot A., Pápai I., Daul C.A. Int. J. Quantum Chem. 52:1994;799
31. Chem H., Krasowski M., Fitzgerald G. J. Chem. Phys. 98:1993;8710
32. Goursot A., Pedocchi L., Coqq B. J. Phys. Chem. 98:1994;8747
33. Harada M., Dexpert H. J. Phys. Chem. 100:1996;565
34. Balasubramanian K.J. J. Chem. Phys. 95:1991;2568
35. Wang H., Liu Y., Haouari J., Craig R., Lombardi J.R., Lindsay D.M. J. Chem. Phys. 106:1997;6534
36. Li S., Van Zee R.J., Weltner W. Jr. J. Chem. Phys. 100:1994;7079
37. Pak K., Cai M.F., Dzugan T.P., Bondybey V.E. Faraday Discuss. Chem. Soc. 86:1988;153
38. Russo T.V., Martin R.L., Hay P.J. J. Chem. Phys. 101:1994;7729
39. Fournier R. J. Chem. Phys. 99:1993;1801
40. Ziegler T., Rauk A., Baerends E.J. Theor. Chim. Acta. 43:1997;261
41. Frenking G., Koch W. Chem. Phys. Lett. 138:1987;503