A theoretical study of methanol oxidation catalyzed by isolated vanadia clusters supported on the (101) surface of anatase

Journal of Physical Chemistry C

Volumn 116, Issue 35, 2012, Pages 18728-18735

  Shapovalov, Vladimir ^a,b   Fievez, Tim ^c   Bell, Alexis T ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

APPARENT ACTIVATION ENERGY; GAS PHASIS; GAS-PHASE OXYGEN; HYDROGEN ATOMS; METHANOL OXIDATION; OPTIMAL STRUCTURES; OXYGEN ATOM; RATE-LIMITING STEPS; REACTION PATHS; THEORETICAL MODELS; THEORETICAL STUDY; TI ATOMS; VANADIA;

ATOMS; CHEMISORPTION; FORMALDEHYDE; HYDROGEN; OXYGEN; STRUCTURAL OPTIMIZATION; TITANIUM DIOXIDE;

METHANOL;

EID: 84865989718     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp302862q     Document Type: Article

References (36)

1. Burcham, L. J.; Badlani, M.; Wachs, I. E. J. Catal. 2001, 203, 104-121
2. Deo, G.; Wachs, I. E. J. Catal. 1994, 146, 323-334
3. Bronkema, J. L.; Leo, D. C.; Bell, A. T. J. Phys. Chem. C 2007, 111, 14530-14540
4. Bronkema, J. L.; Bell, A. T. J. Phys. Chem. C 2008, 112, 6404-6412
5. Burcham, L. J.; Wachs, I. E. Catal. Today 1999, 49, 467-484
6. Khaliullin, R. Z.; Bell, A. T. J. Phys. Chem. B 2002, 106, 7832-7838
7. Goodrow, A.; Bell, A. T. J. Phys. Chem. C 2008, 112, 13204-13214
8. Graciani, J.; Márquez, A. M.; Plata, J. J.; Ortega, Y.; Hernández, N. C.; Meyer, A.; Zicovich-Wilson, C. M.; Sanz, J. F. J. Chem. Theory Comput. 2011, 7, 56-65
9. Kim, H. Y.; Lee, H. M.; Metiu, H. J. Phys. Chem. C 2010, 114, 13736-13738
10. Kim, H. Y.; Lee, H. M.; Pala, R. G. S.; Metiu, H. J. Phys. Chem. C 2009, 113, 16083-16093
11. Zhanpeisov, N. U. Res. Chem. Intermed. 2004, 30, 133-141
12. Shapovalov, V.; Metiu, H. J. Phys. Chem. C 2007, 111, 14179-14188
13. Epifani, M.; Chávez-Capilla, T.; Andreu, T.; Arbiol, J.; Palma, J.; Morante, J. R.; Díaz, R. Energy Environ. Sci. 2012, 5, 7555
14. Luca, V.; Thomson, S.; Howe, R. F. J. Chem. Soc., Faraday Trans. 1997, 93, 2195-2202
15. Hebenstreit, W.; Ruzycki, N.; Herman, G. S.; Gao, Y.; Diebold, U. Phys. Rev. B 2000, 62, R16334
16. Gong, X.-Q.; Selloni, A.; Batzill, M.; Diebold, U. Nat. Mater. 2006, 5, 665-670
17. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Phys. Rev. B 1999, 59, 7413-7421
18. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758-1774
19. Lutfalla, S.; Shapovalov, V.; Bell, A. T. J. Chem. Theory Comput. 2011, 7, 2218-2223
20. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Phys. Rev. B 1998, 57, 1505-1509
21. Kresse, G.; Hafner, J. Phys. Rev. B 1994, 49, 14251-14269
22. Kresse, G.; Furthmüller, J. Comput. Mater. Sci. 1996, 6, 15-50
23. Ganduglia-Pirovano, M. V.; Popa, C.; Sauer, J.; Abbott, H.; Uhl, A.; Baron, M.; Stacchiola, D.; Bondarchuk, O.; Shaikhutdinov, S.; Freund, H.-J. J. Am. Chem. Soc. 2010, 132, 2345-2349
24. Jehng, J.-M.; Wachs, I. E. Catal. Lett. 1992, 13, 9-19
25. Jansen, S.; Tu, Y.; Palmieri, M. J.; Sanati, M.; Andersson, A. J. Catal. 1992, 138, 79-89
26. Chary, K. V. R.; Kishan, G.; Bhaskar, T.; Sivaraj, C. J. Phys. Chem. B 1998, 102, 6792-6798
27. Breitbarth, F. W.; Feltz, A.; Steinbrück, M. Phys. Status Solidi A 1991, 127, 253-258
28. Rodella, C. B.; Nascente, P. A. P.; Mastelaro, V. R.; Zucchi, M. R.; Franco, R. W. A.; Magon, C. J.; Donoso, P.; Florentino, A. O. J. Vac. Sci. Technol. A 2001, 19, 1158
29. Burcham, L. J.; Briand, L. E.; Wachs, I. E. Langmuir 2001, 17, 6164-6174
30. González-Navarrete, P.; Gracia, L.; Calatayud, M.; Andrés, J. J. Phys. Chem. C 2010, 114, 6039-6046
31. González-Navarrete, P.; Gracia, L.; Calatayud, M.; AndréS, J. J. Comput. Chem. 2010, 31, 2493-2501
32. Strunk, J.; Vining, W. C.; Bell, A. T. J. Phys. Chem. C 2010, 114, 16937-16945
33. Zhai, H.-J.; Wang, L.-S. J. Chem. Phys. 2002, 117, 7882
34. Chertihin, G. V.; Bare, W. D.; Andrews, L. J. Phys. Chem. A 1997, 101, 5090-5096
35. NIST Computational Chemistry Comparison and Benchmark Database. NIST Standard Reference Database Number 101; Russell, D. J., III, Ed.; National Institute of Standards and Technology: Gaithersburg, MD, 2011; Vol. 15b.
36. Shimanouchi, T. Tables of Molecular Vibrational Frequencies Consolidated; 1972; Vol. I.