Reconstruction of low-index α-V2O5 surfaces

Journal of Physical Chemistry C

Volumn 119, Issue 19, 2015, Pages 10500-10506

  Kristoffersen, Henrik H ^a   Metiu, Horia ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN VACANCIES; VANADIUM PENTOXIDE;

DENSITY OF STATE; LOW INDEX; SUPER CELL; SURFACE ATOMS; VACANCY FORMATION;

DENSITY FUNCTIONAL THEORY;

EID: 84929346896     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b02383     Document Type: Article

References (52)

1. Bartholomew, C. H.; Farrauto, R. J. Fundamentals of Industrial Catalytic Processes; Wiley & Sons: Hoboken, NJ, 2006.
2. Blasco, T.; Nieto, J. M. Oxidative dehydrogenation of short chain alkanes on supported vanadium oxide catalysts Appl. Catal., A 1997, 157, 117-142
3. Cavani, F.; Ballarini, N.; Cericola, A. Oxidative dehydrogenation of ethane and propane: How far from commercial implementation? Catal. Today 2007, 127, 113-131
4. 5 (001) surface J. Am. Chem. Soc. 2006, 128, 11114-11123
5. Forzatti, P.; Tronconi, E.; Elmi, A. S.; Busca, G. Methanol oxidation over vanadia-based catalysts Appl. Catal., A 1997, 157, 387-408
6. 5 (001)/Au (111) thin films Phys. Chem. Chem. Phys. 2009, 11, 3290-3299
7. Wachs, I. E. Recent conceptual advances in the catalysis science of mixed metal oxide catalytic materials Catal. Today 2005, 100, 79-94
8. 5 catalysts in the selective partial oxidation of methane J. Catal. 1996, 160, 214-221
9. 2-catalyzed methane partial oxidation with molecular oxygen J. Catal. 1989, 116, 399-406
10. Lee, K.; Wang, Y.; Cao, G. Dependence of electrochemical properties of vanadium oxide films on their nano-and microstructures J. Phys. Chem. B 2005, 109, 16700-16704
11. Whittingham, M. S. Lithium batteries and cathode materials Chem. Rev. 2004, 104, 4271-4302
12. 5: First-principles density-functional calculations Phys. Rev. B 2010, 82, 54116
13. Henrich, V. E.; Cox, P. A. The Surface Science of Metal Oxides; Cambridge University Press: Cambridge, UK, 1996.
14. Chen, Y.; Yang, G.; Zhang, Z.; Yang, X.; Hou, W.; Zhu, J.-J. Polyaniline-intercalated layered vanadium oxide nanocomposites-One-pot hydrothermal synthesis and application in lithium battery Nanoscale 2010, 2, 2131-2138
15. Nicolosi, V.; Chhowalla, M.; Kanatzidis, M. G.; Strano, M. S.; Coleman, J. N. Liquid exfoliation of layered materials Science 2013, 340, 1420-1438
16. 5 nanosheet cathodes: Realizing ultrafast reversible lithium storage Nanoscale 2013, 5, 556-560
17. 5 (001) thin films on Au (111): Growth and thermal stability J. Phys. Chem. C 2008, 112, 11835-11846
18. Wu, Q.-H.; Thissen, A.; Jaegermann, W.; Liu, M. Photoelectron spectroscopy study of oxygen vacancy on vanadium oxides surface Appl. Surf. Sci. 2004, 236, 473-478
19. 5 (001): Defect states and chemisorption Surf. Sci. 1994, 321, 133-144
20. Chakrabarti, A.; Hermann, K.; Druzinic, R.; Witko, M.; Wagner, F.; Petersen, M. Geometric and electronic structure of vanadium pentoxide: A density functional bulk and surface study Phys. Rev. B 1999, 59, 10583-10590
21. 5 (001) surfaces Phys. Rev. B 2004, 70, 045422
22. 5 (001): Effects of vacancies, protonation, hydroxylation, and chlorination Phys. Rev. B 2011, 83, 045423
23. 5 surfaces: A density functional investigation J. Phys.: Condens. Matter 2009, 21, 095008
24. 5 (001) and (100) surfaces: Ab initio density functional theory studies Top. Catal. 2009, 52, 1105-1115
25. 5 surfaces: A density functional investigation Phys. Rev. B 2009, 79, 075439
26. 5 surfaces: DFT studies using cluster surface models J. Mol. Catal. A: Chem. 2010, 325, 98-104
27. Szaleniec, M.; Drzewiecka-Matuszek, A.; Witko, M.; Hejduk, P. Ammonium adsorption on Brønsted acidic centers on low-index vanadium pentoxide surfaces J. Mol. Model. 2013, 19, 4487-4501
28. Mars, P.; Van Krevelen, D. W. Oxidations carried out by means of vanadium oxide catalysts Chem. Eng. Sci. Spec. Suppl. 1954, 3, 41-59
29. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169-11186
30. Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996, 6, 15-50
31. Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals Phys. Rev. B 1993, 47, 558-561
32. Kresse, G.; Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal - amorphous-semiconductor transition in germanium Phys. Rev. B 1994, 49, 14251-14269
33. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
34. Wang, L.; Maxisch, T.; Ceder, G. Oxidation energies of transition metal oxides within the GGA+ U framework Phys. Rev. B 2006, 73, 195107
35. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799
36. 5: bulk solid, nanosized clusters, species supported on silica and alumina, cluster cations and anions Dalton Trans. 2004, 3116-3121
37. 5 through the formation of oxygen vacancies and Li intercalation J. Phys. Chem. C 2008, 112, 9903-9911
38. 2 (110) surface: Where are the unpaired electrons located? J. Phys. Chem. C 2011, 115, 4696-4705
39. 2 J. Phys. Chem. C 2011, 115, 7562-7572
40. 2: A comparison of rutile and anatase from GGA+ U calculations J. Phys. Chem. C 2010, 114, 2321-2328
41. Jerratsch, J. F.; Shao, X.; Nilius, N.; Freund, H. J.; Popa, C.; Ganduglia-Pirovano, M. V.; Burow, A. M.; Sauer, J. Electron localization in defective ceria films: A study with scanning-tunneling microscopy and density-functional theory Phys. Rev. Lett. 2011, 106, 246801
42. Nolan, M.; Grigoleit, S.; Sayle, D. C.; Parker, S. C.; Watson, G. W. Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria Surf. Sci. 2005, 576, 217-229
43. 2 J. Chem. Phys. 2010, 133, 144708
44. 5 Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1986, 42, 1467-1469
45. Ganduglia-Pirovano, M. V. Oxygen defects at reducible oxide surfaces: The example of ceria and vanadia. Defects at Oxide Surfaces; Springer Series in Surface Sciences; Springer: New York, 2015; pp, 149-190.
46. Ganduglia-Pirovano, M. V.; Hofmann, A.; Sauer, J. Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges Surf. Sci. Rep. 2007, 62, 219-270
47. Blum, R. P.; Niehus, H.; Hucho, C.; Fortrie, R.; Ganduglia-Pirovano, M. V.; Sauer, J.; Shaikhutdinov, S.; Freund, H. J. Surface metal-insulator transition on a vanadium pentoxide (001) single crystal Phys. Rev. Lett. 2007, 99, 226103
48. Griffith, W. P.; Wickins, T. D. Raman studies on species in aqueous solutions. Part I. The vanadates J. Chem. Soc. A 1966, 1087-1090
49. 5 crystal: DFT calculations J. Phys. Chem. A 2001, 105, 8588-8598
50. 5 particles to nanorods Cryst. Growth Des. 2008, 8, 3661-3665
51. Carrero, C. A.; Schloegl, R.; Wachs, I. E.; Schomaecker, R. Critical literature review of the kinetics for the oxidative dehydrogenation of propane over well-defined supported vanadium oxide catalysts ACS Catal. 2014, 4, 3357-3380
52. Wachs, I. E. Catalysis science of supported vanadium oxide catalysts Dalton Trans. 2013, 42, 11762-11769