Surface reactivity of V2O5(001): Effects of vacancies, protonation, hydroxylation, and chlorination

Physical Review B - Condensed Matter and Materials Physics

Volumn 83, Issue 4, 2011, Pages

  Negreira, Ana Suarez ^a   Aboud, Shela ^b   Wilcox, Jennifer ^b  

^a Stanford University   (United States)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79551674149     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.045423     Document Type: Article

References (52)

1. United States Environmental Protection Agency, Environmental Footprints and Cost of Coal-Based Integrated Gasification Combined Cycle and Pulverized Coal Technologies, EPA-430/R-06/006 (EPA, 2006).
2. A. A. Presto and E. J. Granite, Platinum Met. Rev. PTMRA3 0032-1400 10.1595/147106708X319256 52, 144 (2008).
3. H. Kamata, S. Ueno, T. Naito, and A. Yukimura, Ind. Eng. Chem. Res. IECRED 0888-5885 10.1021/ie800363g 47, 8136 (2008).
4. A. A. Presto and E. J. Granite, Environ. Sci. Tech. ESTHAG 0013-936X 10.1021/es060504i 40, 5601 (2006).
5. C. L. Senior and T. Linjewile, DOE/NETL Mercury Control Technology R&D Program Review (National Energy Technology Laboratory, Pittsburgh, 2004).
6. S. Niksa and N. Fujiwara, J. Air Waste Manage. Assoc. 55, 1866 (2005).
7. Y. Eom, S. H. Jeon, T. A. Ngo, J. Kim, and T. G. Lee, Catal. Lett. CALEER 1011-372X 10.1007/s10562-007-9317-0 121, 219 (2008).
8. S. He, J. S. Zhou, Y. Q. Zhu, Z. Y. Luo, M. J. Ni, and K. F. Cen, Energy Fuels ENFUEM 0887-0624 10.1021/ef800730f 23, 253 (2009).
9. T. Oshio, Y. Sakai, T. Moriya, and S. Ehara, Scanning Microsc. 7, 33 (1993).
10. T. Oshio, Y. Sakai, and S. Ehara, J. Vac. Sci. Technol. B JVTBD9 0734-211X 10.1116/1.587703 12, 2055 (2009).
11. R. L. Smith, W. Lu, and G. S. Rohrer, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(95)90038-1 322, 293 (1995).
12. R. L. Smith, G. S. Rohrer, K. S. Lee, D. K. Seo, and M. H. Whangbo, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(96)00858-8 367, 87 (1996).
13. A. D. Costa, C. Mathieu, Y. Barbaux, H. Poelman, G. Dalmai-Vennik, and L. Fiermans, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(96)00956-9 370, 339 (1997).
14. M. V. Ganduglia-Pirovano and J. Sauer, Phys. Rev. B SUSCAS 1098-0121 10.1103/PhysRevB.70.045422 70, 45422 (2004).
15. J. Goclon, R. Grybos, M. Witko, and J. Hafner, Phys. Rev. B SUSCAS 1098-0121 10.1103/PhysRevB.79.075439 79, 075439 (2009).
16. B. Tepper, B. Richter, A. C. Dupuis, H. Kuhlenbeck, C. Hucho, and P. Schilbe, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01607-7 496, 64 (2002).
17. G. Busca, G. Ramis, and V. Lorenzelli, J. Mol. Catal. JMCADS 0304-5102 10.1016/0304-5102(89)85066-7 50, 231 (1989).
18. J. M. Sturm, D. Göbke, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia-Pirovano, J. Sauer, and H. J. Freund, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b822384j 11, 3290 (2009).
19. D. Göbke, Y. Romanyshyn, S. Guimond, J. M. Sturm, H. Kuhlenbeck, J. Döbler, U. Reinhardt, M. V. Ganduglia-Pirovano, J. Sauer, and H. J. Freund, Angew. Chem., Int. Ed. PPCPFQ 1433-7851 10.1002/anie.200805618 48, 3695 (2009).
20. X. Yin, H. Han, and A. Miyamoto, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b003838p 2, 4243 (2000).
21. X. Yin, H. Han, A. Endou, M. Kubo, K. Teraishi, A. Chatterjee, and A. Miyamoto, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp982641a 103, 1263 (1999).
22. X. Yin, A. Fahmi, H. Han, A. Endou, S. S. C. Ammal, M. Kubo, K. Teraishi, and A. Miyamoto, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp9833395 103, 3218 (1999).
23. V. A. Ranea, J. L. Vicente, E. E. Mola, and R. U. Mananu, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(99)00874-2 442, 498 (1999).
24. K. Hermann, M. Witko, R. Druzinic, and R. Tokarz, Top. Catal. TOCAFI 1022-5528 10.1023/A:1027206705195 11, 67 (2000).
25. G. Kresse and J. Furthmüller, Comp. Mat. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
26. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
27. P. E. Blochl, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.50.17953 50, 17953 (1994).
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
29. V. Brazdova, M. V. Ganduglia-Pirovano, and J. Sauer, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.69.165420 69, 165420 (2004).
30. R. Enjalbert and J. Galy, Acta Crystallogr. Sect. C 0108-2701 10.1107/S0108270186091825 42, 1467 (1986).
31. J. Goclon, R. Grybos, M. Witko, and J. Hafner, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/9/095008 21, 095008 (2009).
32. G. Kresse, S. Surnev, M. G. Ramsey, and F. P. Netzer, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01454-6 492, 329 (2001).
33. R. P. Blum, H. Niehus, C. Hucho, R. Fortrie, M. V. Ganduglia-Pirovano, J. Sauer, S. Shaikhutdinov, and H. J. Freund, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.226103 99, 226103 (2007).
34. S. E. Mason, C. R. Iceman, T. P. Trainor, and A. M. Chaka, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.81.125423 81, 125423 (2010).
35. K. Reuter and M. Scheffler, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.65.035406 65, 035406 (2001).
36. E. J. Granite, H. W. Pennline, and R. A. Hargis, Ind. Eng. Chem. Res. IECRED 0888-5885 10.1021/ie990758v 39, 1020 (2000).
37. See [http://www.iecm-online.com] for technical documentation and current public version of the software iecm (2007).
38. J. Rogal and K. Reuter, Ab Initio Atomistic Thermodynamics for Surfaces: A primer, Educational Notes, RTO-EN-AVT-142 (2007).
39. X. G. Wang, A. Chaka, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.3650 84, 3650 (2000).
40. C. S. Lo, K. S. Tanwar, A. M. Chaka, and T. P. Trainor, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.75.075425 75, 075425 (2007).
41. Q. Sun, K. Reuter, and M. Scheffler, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.67.205424 67, 205424 (2003).
42. NIST-JANAF Thermochemical Tables, 4th ed., edited by, J. Chase, (American Chemical Society, Washington, DC, 1998).
43. Y. J. Kim, J. M. Lee, and S. D. Kim, Fuel FUELAC 0016-2361 10.1016/S0016-2361(97)00112-9 76, 1067 (1997).
44. K. Reuter and M. Scheffler, Phys. Rev. B FUELAC 1098-0121 10.1103/PhysRevB.68.045407 68, 045407 (2003).
45. CRC Handbook of Chemistry and Physics, 81st ed. (CRC Press, Boca Raton, FL, 2000).
46. A. Eichler, F. Mittendorfer, and J. Hafner, Phys. Rev. B CMMSEM 1098-0121 10.1103/PhysRevB.62.4744 62, 4744 (2000).
47. G. Henkelman, A. Arnaldsson, and H. Junsson, Comp. Mat. Sci. CMMSEM 0927-0256 10.1016/j.commatsci.2005.04.010 36, 354 (2006).
48. J. Sauer and J. Döbler, Dalton Trans. CMMSEM 1477-9226 10.1039/b402873b 19, 3116 (2004).
49. G. Kresse, Phys. Rev. B CMMSEM 1098-0121 10.1103/PhysRevB.62.8295 62, 8295 (2000).
50. F. Jachmann and C. Hucho, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2005.05.027 135, 440 (2005).
51. R. J. Madix, J. Biener, M. Bumer, and A. Dinger, Faraday Discuss. SSCOA4 1359-6640 10.1039/a902737h 114, 67 (1999).
52. V. E. Henrich and P. A. Cox, The Surface Science of Metal Oxides (Cambridge University Press, Cambridge, 1996).