Heterogeneous mercury oxidation on Au(111) from first principles

Environmental Science and Technology

Volumn 47, Issue 15, 2013, Pages 8515-8522

  Lim, Dong Hee ^a   Wilcox, Jennifer ^b  

^a Korea Institute of Science and Technology   (South Korea)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIMOLECULAR REACTION; FIRST PRINCIPLES; FORMATION PATHWAYS; GENERALIZED GRADIENT APPROXIMATIONS; LANGMUIR HINSHELWOOD MECHANISM; MERCURY OXIDATIONS; OXIDATION MECHANISMS; RATE-LIMITING STEPS;

ACTIVATION ENERGY; ATOMS; ELECTRONIC PROPERTIES; GOLD; GOLD METALLURGY; MERCURY (METAL); OXIDATION;

CATALYTIC OXIDATION;

CHLORINE; GOLD NANOPARTICLE; HYDROGEN; MERCURY; OXYGEN; PALLADIUM;

ACTIVATION ENERGY; ELECTRON; GOLD; MERCURY (ELEMENT); OXIDATION; REACTION RATE;

ADSORPTION; ARTICLE; ATOM; CATALYST SUPPORT; CHEMICAL INTERACTION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ELECTRON; ENERGY; MERCURY OXIDATION; OXIDATION; REDUCTION;

GOLD; MERCURY; OXIDATION-REDUCTION; SURFACE PROPERTIES;

EID: 84881395353     PISSN: 0013936X     EISSN: 15205851     Source Type: Journal    
DOI: 10.1021/es400876e     Document Type: Article

References (46)

1. Wilcox, J.; Rupp, E.; Ying, S. C.; Lim, D. H.; Negreira, A. S.; Kirchofer, A.; Feng, F.; Lee, K. Mercury adsorption and oxidation in coal combustion and gasification processes Int. J. Coal Geol. 2012, 90-91, 4-20
2. Presto, A. A.; Granite, E. J. Survey of catalysts for oxidation of mercury in flue gas Environ. Sci. Technol. 2006, 40 (18) 5601-5609
3. Presto, A. A.; Granite, E. J.; Karash, A.; Hargis, R. A.; O'Dowd, W. J.; Pennline, H. W. A kinetic approach to the catalytic oxidation of mercury in flue gas Energy Fuels 2006, 20 (5) 1941-1945
4. Galbreath, K. C.; Zygarlicke, C. J. Mercury speciation in coal combustion and gasification flue gases Environ. Sci. Technol. 1996, 30 (8) 2421-2426
5. Otani, Y.; Emi, H.; Kanaoka, C.; Matsui, S. Behavior of metal mercury in gases Environ. Sci. Technol. 1984, 18 (10) 793-796
6. Zhao, Y. X.; Mann, M. D.; Pavlish, J. H.; Mibeck, B. A. F.; Dunham, G. E.; Olson, E. S. Application of gold catalyst for mercury oxidation by chlorine Environ. Sci. Technol. 2006, 40 (5) 1603-1608
7. Presto, A. A.; Granite, E. J. Noble metal catalysts for mercury oxidation in utility flue gas: gold, palladium and platinum formulations Platinum Met. Rev. 2008, 52 (3) 144-154
8. Biener, M. M.; Biener, J.; Friend, C. M. Enhanced transient reactivity of an O-sputtered Au(111) surface Surf. Sci. 2005, 590 (2-3) L259-L265
9. Biener, J.; Biener, M. M.; Nowitzki, T.; Hamza, A. V.; Friend, C. M.; Zielasek, V.; Baumer, M. On the role of oxygen in stabilizing low-coordinated au atoms ChemPhysChem 2006, 7 (9) 1906-1908
10. 2 on Au/TiC(001): Effects of Au-C interactions and charge polarization Angew. Chem., Int. Ed. 2008, 47 (35) 6685-6689
11. 2 catalysts Catal. Lett. 1993, 17 (3-4) 245-262
12. Haruta, M. Size- and support-dependency in the catalysis of gold Catal. Today 1997, 36 (1) 153-166
13. Blythe, G.; Dombrowski, K.; Machalek, T.; Richardson, C.; Richardson, M. Pilot Testing of Mercury Oxidation Catalysts for Upstream of Wet FGD Systems, Final Report; Cooperative Agreement DE-FC26-01NT41185; EPRI: Palo Alto, CA, U.S. Department of Energy, National Energy Technology Laboratory: Pittsburgh, PA, October 2006.
14. Pilling, M. J.; Seakins, P. W. Reaction Kinetics; Oxford University Press: Oxford, U.K., 1995.
15. Niksa, S.; Fujiwara, N. Predicting extents of mercury oxidation in coal-derived flue gases J. Air Waste Manage. Assoc. 2005, 55 (7) 930-939
16. Niksa, S.; Fujiwara, N. A predictive mechanism for mercury oxidation on selective catalytic reduction catalysts under coal-derived flue gas J. Air Waste Manage. Assoc. 2005, 55 (12) 1866-1875
17. Granite, E. J.; Pennline, H. W.; Hargis, R. A. Novel sorbents for mercury removal from flue gas Ind. Eng. Chem. Res. 2000, 39 (4) 1020-1029
18. Spencer, N. D.; Lambert, R. M. Chlorine chemisorption and surface chloride formation on Au(111) Surf. Sci. 1981, 107 (1) 237-248
19. Wagner, F. T.; Moylan, T. E. Hydrogen-chloride adsorption and coadsorption with hydrogen or water on platinum(111) Surf. Sci. 1989, 216 (3) 361-385
20. Senior, C. L. Oxidation of mercury across selective catalytic reduction catalysts in coal-fired power plants J. Air Waste Manage. Assoc. 2006, 56 (1) 23-31
21. Zhuang, Y.; Laumb, J.; Liggett, R.; Holmes, M.; Pavlish, J. Impacts of acid gases on mercury oxidation across SCR catalyst Fuel Process. Technol. 2007, 88 (10) 929-934
22. Eswaran, S.; Stenger, H. G. Effect of halogens on mercury conversion in SCR catalysts Fuel Process. Technol. 2008, 89 (11) 1153-1159
23. Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals Phys. Rev. B 1993, 47 (1) 558-561
24. Kresse, G.; Hafner, J. Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Phys. Rev. B 1994, 49 (20) 14251-14269
25. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54 (16) 11169-11186
26. 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 (1) 15-50
27. Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 1990, 41 (11) 7892
28. Perdew, J. P.; Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 1992, 45 (23) 13244
29. Baker, T. A.; Friend, C. M.; Kaxiras, E. Effects of chlorine and oxygen coverage on the structure of the Au(111) surface J. Chem. Phys. 2009, 130 (8) 084701
30. Methfessel, M.; Paxton, A. T. High-precision sampling for Brillouin-zone integration in metals Phys. Rev. B 1989, 40 (6) 3616-3621
31. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations Phys. Rev. B 1976, 13 (12) 5188-5192
32. Pearson, W. B. Handbook of Lattice Spacings and Structures of Metals and Alloys; Pergamon Press: New York, 1967; Vol. 2.
33. Kittel, C. Introduction to Solid State Physics, 8 th ed.; John Wiley & Sons, Inc.: New York, 2005.
34. Yourdshahyan, Y.; Rappe, A. M. Structure and energetics of alkanethiol adsorption on the Au(111) surface J. Chem. Phys. 2002, 117 (2) 825-833
35. Grönbeck, H.; Curioni, A.; Andreoni, W. Thiols and disulfides on the Au(111) surface: The headgroup-gold interaction J. Am. Chem. Soc. 2000, 122 (16) 3839-3842
36. Hayashi, T.; Morikawa, Y.; Nozoye, H. Adsorption state of dimethyl disulfide on Au(111): Evidence for adsorption as thiolate at the bridge site J. Chem. Phys. 2001, 114 (17) 7615-7621
37. Lim, D.-H.; Aboud, S.; Wilcox, J. Investigation of adsorption behavior of mercury on Au(111) from first principles Environ. Sci. Technol. 2012, 46 (13) 7260-7266
38. Sasmaz, E.; Aboud, S.; Wilcox, J. Hg binding on Pd binary alloys and overlays J. Phys. Chem. C 2009, 113 (18) 7813-7820
39. Akbarzadeh, A. R.; Chen, Z. Z.; Kioussis, N. Crucial role of surface in stability and mobility of vacancy clusters in metals Phys. Rev. B 2009, 79 (19) 195404
40. Kiejna, A. Vacancy formation and O adsorption at the Al(111) surface Phys. Rev. B 2003, 68 (23) 235405
41. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths J. Chem. Phys. 2000, 113 (22) 9901-9904
42. Chen, W.; Madhavan, V.; Jamneala, T.; Crommie, M. F. Scanning tunneling microscopy observation of an electronic superlattice at the surface of clean gold Phys. Rev. Lett. 1998, 80 (7) 1469-1472
43. Battaglini, N.; Repain, V.; Lang, P.; Horowitz, G.; Rousset, S. Self-assembly of an octanethiol monolayer on a gold-stepped surface Langmuir 2008, 24 (5) 2042-2050
44. Guo, Q. M.; Yin, F.; Palmer, R. E. Beyond the herringbone reconstruction: magic gold fingers Small 2005, 1 (1) 76-79
45. Hammer, B.; Nørskov, J. K. Electronic factors determining the reactivity of metal surfaces Surf. Sci. 1995, 343 (3) 211-220
46. Lim, D.-H.; Wilcox, J. Mechanisms of the oxygen reduction reaction on defective graphene-supported Pt nanoparticles from first-principles J. Phys. Chem. C 2012, 116, 3653-3660