Role of WO3 in the Hg oxidation across the V2O 5-WO3-TiO2 SCR catalyst: A DFT study

Journal of Physical Chemistry C

Volumn 117, Issue 46, 2013, Pages 24397-24406

  Negreira, Ana Suarez ^a   Wilcox, Jennifer ^a  

^a Stanford University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BINARY SYSTEMS; COAL BASED POWER PLANTS; ENHANCED REACTIVITY; HIGH LOADINGS; OXIDATION MECHANISMS; PROJECTED DENSITY OF STATE; SURFACE COVERAGES;

ADSORPTION; CATALYSTS; ELECTRONIC STRUCTURE; OXIDATION; SELECTIVE CATALYTIC REDUCTION;

TITANIUM DIOXIDE;

EID: 84888616251     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp407794g     Document Type: Article

References (52)

1. UNEP, Mercury, Time to Act; Technical Report, 2013.
2. United States Environmnetal Protection Agency, E. Mercury and Air Toxics Standards (MATS) for Power Plants; June 21, 2011.
3. 2 De-NOx Catalysts J. Catal. 1995, 155, 117-130
4. 3 De-NOx Catalysts: Relevance of the Vanadium-Tungsten Interaction on the Catalytic Activity Ind. Eng. Chem. Res. 1996, 35, 3884-3892
5. 3 Catalysts Top. Catal. 2000, 11, 111-122
6. Presto, A.; Granite, E. Survey of Catalysts for Oxidation of Mercury in Flue Gas Environ. Sci. Technol. 2006, 40, 5601-5609
7. Svachula, J.; Alemany, L.; Ferlazzo, N.; Forzatti, P.; Tronconi, E.; Bregani, F. Oxidation of Sulfur Dioxide to Sulfur Trioxide over Honeycomb DeNoxing Catalysts Ind. Eng. Chem. Res. 1993, 32, 826-834
8. 2 Catalysts: Effect of Vanadia Content on the Activation Energy Ind. Eng. Chem. Res. 1996, 35, 978-981
9. 2 (Anatase): Catalyst Evolution with Calcination Temperature and o-Xylene Oxidation J. Catal. 1986, 98, 102-114
10. 2 Catalysts J. Mol. Catal. A: Chem. 2004, 208, 257-265
11. 2 Catalyst: Experiments Combined with DFT Calculations J. Mol. Catal. A: Chem. 2011, 346, 29
12. 2 Catalysts for Selective Catalytic Reduction of Nitric Oxide with Ammonia Appl. Catal. A: Gen. 1992, 80, 135-148
13. 5 Surfaces: a Density Functional Investigation J. Phys.: Condens. Matter 2009, 21, 095008
14. 5 Surfaces: a Density Functional Investigation J. Phys.: Condens. Matter 2009, 21, 095008
15. 5(001): Effects of Vacancies, Protonation, Hydroxylation, and Chlorination Phys. Rev. B 2011, 83, 045423
16. Blum, R.; Niehus, H.; Hucho, C.; Fortrie, R.; Ganduglia-Pirovano, M.; Sauer, J.; Shaikhutdinov, S.; Freund, H. Surface Metal-Insulator Transition on a Vanadium Pentoxide (001) Single Crystal Phys. Rev. Lett. 2007, 99, 226103
17. 5(001) Surfaces Phys. Rev. B 2004, 70, 45422
18. 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
19. 5 J. Phys. Chem. C 2010, 114, 3115-3130
20. Vittadini, A.; Casarin, M.; Sambi, M.; Selloni, A. First-Principles Studies of Vanadia-Titania Catalysts: Beyond the Monolayer J. Phys. Chem. B 2005, 109, 21766-21771
21. Vittadini, A.; Selloni, A. Periodic Density Functional Theory Studies of Vanadia-Titania Catalysts: Structure and Stability of the Oxidized Monolayer J. Phys. Chem. B 2004, 108, 7337-7343
22. 2 (Anatase) Catalyst. Stability of Dimeric Species Surf. Sci. 2003, 526, 297-308
23. 2 Anatase Catalyst J. Phys. Chem. B 2004, 108, 15679-15685
24. Vittadini, A.; Casarin, M.; Selloni, A. First Principles Studies of Vanadia-Titania Monolayer Catalysts: Mechanisms of NO Selective Reduction J. Phys. Chem. B 2005, 109, 1652-1655
25. 5: Bulk Solid, Nanosized Clusters, Species Supported on Silica and Alumina, Cluster Cations and Anions Dalton Trans. 2004, 3116-3121
26. Broclawik, E.; Góra, A.; Najbar, M. The Role of Tungsten in Formation of Active Sites for No SCR on the VWO Catalyst Surface-Quantum Chemical Modeling (DFT) J. Mol. Catal. A: Chem. 2001, 166, 31-38
27. Senior, C. L.; Helble, J. J.; Sarofim, A. F. Emissions of Mercury, Trace Elements, and Fine Particles from Stationary Combustion Sources Fuel Process. Technol. 2000, 65, 263-288
28. Wachs, I.; Weckhuysen, B. Structure and Reactivity of Surface Vanadium Oxide Species on Oxide Supports Appl. Catal., A 1997, 157, 67-90
29. Went, G.; Oyama, S.; Bell, A. Laser Raman Spectroscopy of Supported Vanadium Oxide Catalysts J. Phys. Chem. 1990, 94, 4240-4246
30. 2 J. Phys. Chem. B 2000, 104, 1516-1528
31. Kozlowski, R.; Pettifer, R.; Thomas, J. X-ray Absorption Fine Structure Investigation of Vanadium(V) Oxide-Titanium(IV) Oxide Catalysts. 2. The Vanadium Oxide Active Phase J. Phys. Chem. 1983, 87, 5176-5181
32. Haber, J.; Kozlowska, A.; Kozlowski, R. The Structure and Redox Properties of Vanadium Oxide Surface Compounds J. Catal. 1986, 102, 52-63
33. Niksa, S.; Fujiwara, N. A Predictive Mechanism for Mercury Oxidation on Selective Catalytic Reduction Catalysts under Coal-Derived Flue Gas J. Air Waste Manage. 2005, 55, 1866-1875
34. Senior, C.; Linjewile, T. Oxidation of Mercury across SCR Catalyst in Coal-Fired Power Plants Burning Low Rank Fuels; Technical Report, 2003.
35. He, S.; Zhou, J.; Zhu, Y.; Luo, Z.; Ni, M.; Cen, K. Mercury Oxidation over a Vanadia-Based Selective Catalytic Reduction Catalyst Energy Fuels 2008, 23, 253-259
36. Eom, Y.; Jeon, S.; Ngo, T.; Kim, J.; Lee, T. Heterogeneous Mercury Reaction on a Selective Catalytic Reduction (SCR) Catalyst Catal. Lett. 2008, 121, 219-225
37. 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
38. Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
39. Blochl, P. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
40. Monkhorst, H.; Pack, J. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
41. Suarez Negreira, A.; Wilcox, J. DFT Study of Hg Oxidation across Vanadia-Titania SCR Catalyst under Flue Gas Conditions J. Phys. Chem. C 2013, 117, 1761-1772
42. Sutton, L. E. Tables of Interatomic Distances and Configuration in Molecules and Ions: Supplement 1956-59; Chemical Society, 1965.
43. +. An ab Initio Investigation of MI and MII Species (M = Zn, Cd, Hg) Inorg. Chem. 1994, 33, 4179-4185
44. 2 (110) Angew. Chem., Int. Ed. 2006, 45, 4786-4789
45. 2 with Reduced W Sites on Tungsten Oxide Surfaces Angew. Chem., Int. Ed. 2006, 45, 657-660
46. n (n = 1-6) J. Phys. Chem. A 2005, 109, 6019-6030
47. Padak, B.; Brunetti, M.; Lewis, A.; Wilcox, J. Mercury Binding on Activated Carbon Environ. Prog. 2006, 25, 319-326
48. Padak, B.; Wilcox, J. Understanding Mercury Binding on Activated Carbon Carbon 2009, 47, 2855-2864
49. Sliger, R.; Kramlich, J.; Marinov, N. Towards the Development of a Chemical Kinetic Model for the Homogeneous Oxidation of Mercury by Chlorine Species Fuel Process. Technol. 2000, 65, 423-438
50. Horne, D.; Gosavi, R.; Strausz, O. Reactions of Metal Atoms. I. The Combination of Mercury and Chlorine Atoms and the Dimerization of HgCl J. Chem. Phys. 1968, 48, 4758
51. Wilcox, J. A. Kinetic Investigation of High-Temperature Mercury Oxidation by Chlorine J. Phys. Chem. A 2009, 113, 6633-6639
52. Sanville, E.; Kenny, S.; Smith, R.; Henkelman, G. Improved Grid-Based Algorithm for Bader Charge Allocation J. Comput. Chem. 2007, 28, 899-908