H2S adsorption on γ-Al2O3 surfaces: A density functional theory study

Journal of Physical Chemistry C

Volumn 115, Issue 5, 2011, Pages 1899-1910

  Lo, John M H ^a   Ziegler, Tom ^a   Clark, Peter D ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ADSORPTION MODES; CLEAN SURFACES; OH GROUP; PERIODIC DENSITY FUNCTIONAL THEORY; STABLE ADSORPTION; STRETCHING MODES; SURFACE HYDROXYL GROUPS; VIBRATIONAL FREQUENCIES;

ALUMINUM; BINDING ENERGY; CHEMISORPTION; ELECTRONIC STRUCTURE; HYDROGEN BONDS; PHYSISORPTION;

DENSITY FUNCTIONAL THEORY;

EID: 79952657995     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp106143s     Document Type: Article

References (47)

1. Kaloidas, V.; Papayannakos, N. Chem. Eng. Sci. 1989, 44, 2493
2. Dowling, N. I.; Hyne, J. B.; Brown, D. M. Ind. Eng. Chem. Res. 1990, 29, 2327
3. Dowling, N. I.; Clark, P. D. Ind. Eng. Chem. Res. 1999, 38, 1369
4. Piéplu, A.; Saur, O.; Lavalley, J.-C.; Legendre, O.; Nédez, C. Catal. Rev. - Sci. Eng. 1998, 40, 409
5. Clark, P. D.; Dowling, N. I.; Huang, M. Catal. Commun. 2004, 5, 743
6. Deo, A. V.; Dalla Lana, I. G.; Habgood, H. W. J. Catal. 1971, 21, 270
7. Steijns, M.; Koopman, P.; Nieuwenhuijse, B.; Mars, P. J. Catal. 1976, 42, 96
8. Datta, A.; Cavell, R. G. J. Phys. Chem. 1985, 89, 450
9. Desyatov, I. V.; Paukshtis, E. A.; Mashkina, A. V. React. Kinet. Catal. Lett. 1990, 41, 85
10. Travert, A.; Manoilova, O. V.; Tsyganenko, A. A.; Maugé, F.; Lavalley, J.-C. J. Phys. Chem. B 2002, 106, 1350
11. Steijns, M.; Derks, F.; Verloop, A.; Mars, P. J. Catal. 1976, 42, 87
12. Davydov, A. A.; Marshneva, V. I.; Shepotko, M. L. Appl. Catal., A 2003, 244, 93
13. Maresca, O.; Allouche, A.; Aycard, J. P.; Rajzmann, M.; Clemendot, S.; Hutschka, F. J. Mol. Struct.: THEOCHEM 2000, 505, 81
14. Ionescu, A.; Allouche, A.; Aycard, J.-P.; Rajzmann, M.; Hutschka, F. J. Phys. Chem. B 2002, 106, 9359
15. Arrouvel, C.; Toulhoat, H.; Breysse, M.; Raybaud, P. J. Catal. 2004, 226, 260
16. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 865
17. Kresse, G.; Furthmuller, J. Comput. Mater. Sci. 1996, 6, 15
18. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169
19. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 47, 558
20. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251
21. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953
22. Methfessel, M.; Paxton, A. T. Phys. Rev. B 1989, 40, 3616
23. Press, W. H.; Flannery, B. P.; Teukolsky, S. A.; Vetterling, W. T. Numerical Recipes; Cambridge University Press: New York, 1986.
24. Jónsson, H.; Mills, G.; Jacobsen, K. W. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J.; Ciccotti, G.,; Coker, D. F., Eds.; World Scientific: River Edge, NJ, 1998; p 385.
25. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. J. Chem. Phys. 2000, 113, 9901
26. Henkelman, G.; Jónsson, H. J. Chem. Phys. 2000, 113, 9978
27. Pulay, P. Chem. Phys. Lett. 1980, 73, 393
28. Wulff, G. Z. Kristallogr. 1901, 34, 449
29. Arrouvel, C.; Digne, M.; Breysse, M.; Toulhoat, H.; Raybaud, P. J. Catal. 2004, 222, 152
30. Vijay, A.; Mills, G.; Metiu, H. J. Chem. Phys. 2002, 117, 4509
31. Wang, Y. G.; Bronsveld, P. M.; DeHosson, J. T. M.; Djuricic, B.; McGarry, D.; Pickering, S. J. Am. Ceram. Soc. 81, 1655, 1998
32. Pinto, H. P.; Nieminen, R. M.; Elliott, S. D. Phys. Rev. B 2004, 70, 125402
33. Kawakami, H.; Yoshida, S. J. Chem. Soc., Faraday Trans. 2 1985, 81, 1117
34. Kawakami, H.; Yoshida, S. J. Chem. Soc., Faraday Trans. 2 1985, 81, 1129
35. Digne, M.; Sautet, P.; Raybaud, P.; Euzen, P.; Toulhoat, H. J. Catal. 2002, 211, 1
36. Digne, M.; Sautet, P.; Raybaud, P.; Euzen, P.; Toulhoat, H. J. Catal. 2004, 226, 54
37. Glass, R. W.; Ross, R. A. J. Phys. Chem. 1973, 77, 2576
38. Okamoto, Y.; Oh-Hara, M.; Maezawa, A.; Imanaka, T.; Teranishi, S. J. Phys. Chem. 1986, 90, 2396
39. Desyatov, I. V.; Paulshtis, E. A.; Mashkina, A. V. React. Kinet. Catal. Lett. 1990, 41, 161
40. Mo, S.-D.; Xu, Y.-N.; Ching, W.-Y. J. Am. Ceram. Soc. 1997, 80, 1193
41. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold Co.: New York, 1979.
42. Knözinger, H.; Ratnasamy, P. Catal. Rev. - Sci. Eng. 1978, 17, 31
43. Tsyganenko, A. A.; Mardilovich, P. P. J. Chem. Soc., Faraday Trans. 1996, 92, 4843
44. Liu, C. L.; Chuang, T. T.; Dalla Lana, I. G. J. Catal. 1972, 26, 474
45. Slager, T. L.; Amberg, C. H. Can. J. Chem. 1972, 50, 3416
46. Scaling factors obtained from the Computational Chemistry Comparison and Benchmark Database (CCCBDB) at http://cccbdb.nist.gov/.
47. Beck, D. D.; White, J. W.; Ratcliffe, C. T. J. Phys. Chem. 1986, 90, 3123