Computational study of the hydrolysis reactions of small MO 2 (M = Zr and Hf) nanoclusters with water

Journal of Physical Chemistry C

Volumn 116, Issue 15, 2012, Pages 8475-8492

  Fang, Zongtang ^a   Outlaw, Matthew D ^a   Smith, Kyle K ^a   Gist, Natalie W ^a   Li, Shenggang ^a   Dixon, David A ^a   Gole, James L ^b  

^a UNIVERSITY OF ALABAMA   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION SITE; CCSD; CHEMISORPTION ENERGY; CLUSTER SIZES; COMPUTATIONAL STUDIES; DENSITY FUNCTIONAL THEORIES (DFT); DISSOCIATIVE CHEMISORPTION; HYDROLYSIS REACTION; LEWIS ACIDITY; M-O BOND; METAL SITES; PARTIAL CHARGES; PHYSISORPTION ENERGY; REACTION BARRIERS; REACTION ENERGY; SINGLET STATE; STERIC EFFECT; TETRAMERS; TRIPLET STATE;

CHEMISORPTION; DENSITY FUNCTIONAL THEORY; HAFNIUM; HYDROLYSIS; NANOCLUSTERS; OLIGOMERS; QUANTUM CHEMISTRY; ZIRCONIUM;

PHYSISORPTION;

EID: 84860207607     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp210867w     Document Type: Article

References (58)

1. Fujishima, A.; Honda, K. Nature 1972, 238, 37
2. Fujishima, A.; Honda, K. Chem. Soc. Jpn. 1971, 44, 1148
3. Sayama, K.; Arakawa, H. J. Phys. Chem. 1993, 97, 531
4. Sayama, K.; Arakawa, H. J. Photochem. Photobiol. A: Chem. 1996, 94, 67
5. Arakawa, H.; Sayama, K. Catal. Surv. Jpn. 2000, 4, 75
6. Miller, J. E.; Allendorf., M. D.; Diver, R. B.; Evans, L. R.; Siegel, N. P.; Stuecker, J. N. J. Mater. Sci. 2008, 43, 4714
7. Yin, L.; Niu, J.; Shen, Z.; Bao, Y.; Ding, S. Mater. Lett. 2011, 65, 3131
8. Miyazakia, H; Matsuia; Karuppuchamyb, H. S.; Uchizumia; Itoa, J. S.; Yoshiharaa, M. Mater. Chem. Phys. 2009, 113, 36
9. Cardarelli, F. Material Handbook; Springer: London, 2000.
10. Tang, J.; Zhang, F.; Zoogman, P.; Steigerwald, M. L. Adv. Funct. Mater. 2005, 15, 1595
11. Garvie, R. C. J. Phys. Chem. 1965, 69, 1238
12. Payne, D. J. Ph.D. Thesis, University of Oxford: Oxford, U.K., 2008.
13. Holmes, H. F.; Fuller, E. L., Jr.; Gammage, R. B. J. Phys. Chem. 1972, 76, 1497
14. Agron, P. A.; Fuller, E. L., Jr.; Holmes, H. F. J. Colloid Interface Sci. 1975, 52, 553
15. Ushakov, S. V.; Navrotsky, A. Appl. Phys. Lett. 2005, 87, 164103
16. Raz, S.; Sasaki, K.; Maier, J.; Riess, I. Solid State Ionics 2001, 143, 181
17. Brunauer, S.; Emmett, P. H.; Teller, E. J. Am. Chem. Soc. 1938, 60, 309
18. Añez, R.; Sierraalta, A.; Martorell, G. J. Mol. Struct. Theochem. 2009, 900, 59
19. Hofmann, A.; Sauer, J. J. Phys. Chem. B 2004, 108, 14652
20. Ignatchenko, A.; Nealon, D. G.; Dushane, R.; Humphries, K. J. Mol. Catal. A: Chem. 2006, 256, 57
21. Iskandarovaa, I. M.; Knizhnika, A. A.; Rykovaa, E. A.; Bagaturyantsa, A. A.; Potapkina, B. V.; Korkin, A. A. Microelectron. Eng. 2003, 69, 587
22. Li, S.; Hennigan, J. M.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 2009, 113, 7861
23. Li, S; Dixon, A. D. J. Phys. Chem. A 2010, 114, 2665
24. Li, S.; Dixon, D. A. J. Phys. Chem. A 2008, 112, 6646
25. Wang, T.; Fang, Z.; Gist, N. W.; Li, S.; Dixon, D. A.; Gole, J. L. J. Phys. Chem. C 2011, 115, 9344
26. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
29. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910
30. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479
31. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718
32. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1994, 96, 6796
33. Peterson, K. A.; Figgen, D.; Dolg, M.; Stoll, H. J. Chem. Phys. 2007, 126, 124101
34. Figgen, D.; Peterson, K. A.; Dolg, M.; Stoll, H. J. Chem. Phys. 2009, 130, 164108
35. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000.
36. Becke, A. D. Phys. Rev. A 1988, 38, 3098
37. Perdew, J. P. Phys. Rev. B 1986, 33, 8822
38. Peng, C.; Schlegel, H. B. Isr. J. Chem. 1993, 33, 449
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.;, Gaussian 09, revision B.1; Gaussian, Inc., Wallingford CT, 2009.
40. Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1994, 100, 7410
41. Peterson, K. A.; Figgen, D.; Dolg, M.; Stoll, H. J. Chem. Phys. 2007, 126, 124101
42. Figgen, D.; Peterson, K. A.; Dolg, M.; Stoll, H. J. Chem. Phys. 2009, 130, 164108
43. Li, S.; Hennigan, J. M.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 2009, 113, 7861
44. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89
45. Hess, B. A. Phys. Rev. A 1985, 32, 756
46. Hess, B. A. Phys. Rev. A 1986, 33, 3742
47. Peterson, K. A.; Figgen, D.; Dolg, M.; Stoll, H. J. Chem. Phys. 2007, 126, 124101
48. Figgen, D.; Peterson, K. A.; Dolg, M.; Stoll, H. J. Chem. Phys. 2009, 130, 164108
49. De Jong, W. A.; Harrison, R. J.; Dixon, D. A. J. Chem. Phys. 2001, 114, 48
50. Balabanov, N. B.; Peterson, K. A. J. Chem. Phys. 2005, 123, 64107
51. Werner, H.-J.; Knowles, P. J.; Manby, F. R.; Schütz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; MOLPRO, version 2010.1, a package of ab initio programs, see http://www.molpro.net.
52. AMPAC 9; Semichem, Inc.: 12456 W 62nd Terrace-Suite D, Shawnee, KS 66216, 1992-2008.
53. Li, S.; Hennigan, J. M.; Dixon, D. A.; Peterson, K. A. J. Phys. Chem. A 2009, 113, 7861
54. Christe, K. O.; Dixon, D. A.; McLemore, W. W.; Sheehy, J.; Boatz, J. A. J. Fluorine Chem. 2000, 101, 151
55. Chem. Eng. News, 2003, Mar. 3, 48-49.
56. Luo, X.; Zhou, W.; Ushakov, S. V.; Navrotsky, A.; Demkov, A. A. Phys. Rev. B 2009, 80, 134119
57. Radha, A. V.; Bomati, M. O.; Ushakov, S. V.; Navrotsky, A.; Tartaj, P. J. Am. Ceram. Soc. 2009, 92, 133-140
58. Driemeier1, C.; Gusev, E. P.; Baumvol, I. J. R. Appl. Phys. Lett. 2006, 88, 201901