X-ray photoemission and density functional theory study of the interaction of water vapor with the Fe3O4(001) surface at near-ambient conditions

Journal of Physical Chemistry C

Volumn 117, Issue 6, 2013, Pages 2719-2733

  Kendelewicz, T ^a   Kaya, S ^b   Newberg, J T ^c,f   Bluhm, H ^c   Mulakaluri, N ^d,e   Moritz, W ^d   Scheffler, M ^e   Nilsson, A ^b   Pentcheva, R ^d   Brown, G E ^a,b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF MUNICH   (Germany)

^e FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^f UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDROXYLATION; MOLECULAR ORBITALS; MOLECULAR OXYGEN; MOLECULES; OXIDATION; X RAY PHOTOELECTRON SPECTROSCOPY;

ADSORBED WATER; AMBIENT CONDITIONS; DENSITY FUNCTIONAL THEORY STUDIES; DENSITY-FUNCTIONAL THEORY CALCULATIONS; HYDROXYL SPECIES; MOLECULAR WATER; SURFACE CORE LEVEL SHIFTS; SURFACE HYDROXYLATIONS; WATER MOLECULE; WATER SPECIES;

MAGNETITE;

EID: 84873967265     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp3078024     Document Type: Article

References (87)

1. Cornell, R. M. and Schwertmann, U. The Iron Oxides; Structure Properties, Reaction, Occurrences and Uses; Wiley-VCH: New York, 2003.
2. Wiatrowski, H. A.; Das, S.; Kukkadapu, R.; Ilton, E. S.; Barkay, T.; Yee, N. Reduction of Hg(II) to Hg(0) by magnetite Environ. Sci. Technol. 2009, 43, 5307-5313
3. Bibes, M.; Barthélémy, A. Oxide spintronics IEEE Trans. Electron Devices 2007, 54, 1003-1023
4. Walz, F. The Verwey transition-a topical review J. Phys.: Condens. Matter 2002, 14, R285-R340
5. Fleet, M. E. The structure of magnetite Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1981, 40, 917-920
6. 4(001) in different preparation stages studied by scanning tunneling microscopy Surf. Sci. 1993, 285, 1-14
7. Coey, J. M. D.; Shvets, I. V.; Wiesendanger, F. L; Guntherodt, H.-J. Charge freezing and surface anisotropy on magnetite(100) J. Appl. Phys. 1993, 73, 6742-6744
8. 4(100) grown by molecular beam epitaxy Surf. Sci. 1997, 373, 85-94
9. Seoighe, C.; Naumann, J.; Shvets, I. V. Studies of surface structures on single crystalline magnetite (100) Surf. Sci. 1999, 440, 116-124
10. 3 thin films on MgO(100) Phys. Rev. B 1999, 60, 11193-11206
11. 4(001) by X-ray photoelectron diffraction and scanning tunneling microscopy Surf. Sci. 2000, 450, L273-L279
12. 4(001) Surf. Sci. 2000, 448, 49-63
13. 4(001) Phys. Rev. B [online] 2002, 66, article 245426.
14. 4(001) surface using antiferromagnetic probes J. App. Phys. 2003, 93, 7142-7144
15. 4(001) surface Surf. Sci. 2004, 548, 106-116
16. 4(001) surface. Phys Rev. B [online] 2004, 70, article 155406.
17. 4(001) surface using antiferromagnetic tips J. Magn. Magn. Mater. 2005, 290-291, 1029-1032
18. 4(001) surface Surf. Sci. 2006, 600, 5150-5157
19. 4(001) film surfaces studied by spin-polarized scanning tunneling microscopy Jpn. J. Appl. Phys. 2005, 44, 5447-5450
20. 4(001) films J. Magn. Magn. Mater. 2005, 290-291, 1037-1039
21. 4(100): Evidence of a half-metal to metal transition. Phys Rev. B [online] 2005, 72, article 104436.
22. Murphy, S.; Ceballos, S. F.; Mariotto, G.; Berdunov, N.; Jordan, K.; Shvets, I. V.; Mukovskii, Y. M. Atomic scale spin-dependent STM on magnetite using antiferromagnetic STM tips Microsc. Res. Technol. 2005, 66, 85-92
23. 4(100) Ultramicroscopy 2008, 108, 540-544
24. 4(001) film surfaces Jpn. J. Appl. Phys., Part 1 2006, 45, 2255-2258
25. 4 films on MgO(001) Phys. Status Solidi B 2007, 244, 4482-4485
26. 4(001) films: In situ STM and CEMS studies J. Phys. Chem. B 2004, 108, 14356-14361
27. 4(001) films on Fe(001): Termination and reconstruction of iron-rich surfaces. Phys Rev. B [online] 2006, 74, article 155423.
28. 4(001). Phys. Rev. Lett. [online] 2005, 94, article 126101.
29. 4(001) surface: Ab initio studies. Phys Rev. B [online] 2005, 71, article 052401.
30. Łodziana, Z. Surface Verwey transition in magnetite. Phys. Rev. Lett. [online] 2007, 99, article 206402.
31. 4(001): Adsorbate induced charge and orbital order. Phys. Rev. Lett. [online] 2009, 103, article 176102.
32. Tasker, P. W. Stability of ionic-crystal surfaces J. Phys. C: Solid State Phys. 1979, 12, 4977-4984
33. Goniakowski, J.; Finocchi, F.; Noguera, C. Polarity of oxide surfaces and nanostructures. Rep. Prog. Phys. [online] 2008, 71, article 016501.
34. LaFemina, J. P. Oxide Surfaces CRC Crit. Rev. Surf. Chem. 1994, 3, 297-383
35. Pentcheva, R.; Pickett, W. E. Electronic phenomena at complex oxide interfaces: insights from first principles. J. Phys.: Condens. Matter [online] 2010, 22, article 043001, and see references therein.
36. 4 Surf. Sci. 2000, 453, 32-46
37. 3 (0001) surfaces: synchrotron x-ray photoemission studies and thermodynamic calculations Surf. Sci. 1998, 417, 53-65
38. Peden, C. H. F.; Herman, G. S.; Ismagilov, I. Z.; Kay, B. D.; Henderson, M. A.; Kim, Y.-J.; Chambers, S. A. Model catalyst studies with single crystals and epitaxial thin oxide films Catal. Today 1999, 51, 513-519
39. Parkinson, G. S.; Novotny, Z.; Jacobson, P.; Schmid, M.; Diebold, U. Room temperature water splitting at the surface of magnetite J. Am. Chem. Soc. 2011, 133, 12650-12655
40. Rustad, J. R.; Felmy, A. R.; Bylaska, E. J. Molecular simulation of the magnetite-water interface Geochim. Cosmochim. Acta 2003, 67, 10001-10016
41. Kundu, T. K.; Rao, K. H.; Parker, S. C. Atomistic simulation studies of magnetite surface structures and adsorption behavior in the presence of molecular and dissociated water and formic acid J. Colloid Interface Sci. 2006, 295, 364-373
42. 4(001): Insights from first principles calculations J. Phys. Chem. C 2010, 114, 11148-11156
43. 3) (0001) surface: Evidence for domains of distinct chemistry Phys. Rev. Lett. 1998, 81, 1038-1041
44. 2(110) as a function of oxygen pressure. Phys. Rev. B [online] 2002, 65, article 035406.
45. Bluhm, H.; Andersson, K.; Araki, T.; Benzerara, K.; Brown, G. E., Jr.; Dynes, J. J.; Ghosal, S.; Gilles, M. K.; Hansen, H. C.; Hemminger, J. C. Soft x-ray microscopy and spectroscopy using the Molecular Environmental Science Beamline at the Advanced Light Source J. Electron Spectrosc. Relat. Phenom. 2006, 150, 86-104
46. Ogletree, D. F.; Bluhm, H.; Hebenstreit, E. L. D.; Salmeron, M. Photoelectron spectroscopy under ambient pressure and temperature conditions Nucl. Instrum. Methods Phys. Res., Sect. A 2009, 601, 151-160
47. Newberg, J. T.; Starr, D. E.; Yamamoto, S.; Kaya, S.; Kendelewicz, T.; Mysak, E. R.; Posgaard, S.; Salmeron, M. B.; Brown, G. E., Jr.; Nilsson, A. Formation of hydroxyl and water layers on MgO films studied with ambient pressure XPS Surf. Sci. 2011, 605, 89-94
48. 3(0001) at near ambient conditions J. Phys. Chem. C 2010, 114, 2256-2266
49. Fadley, C. S.; Baird, J.; Siekhaus, W.; Novakov, T.; Bergstrom, L. Surface analysis and angular distributions in x-ray photoelectron spectroscopy J. Electron Spectrosc. Relat. Phenom. 1974, 4, 93-137
50. McCafferty, E.; Wightman, J. P. Determination of the concentration of surface hydroxyl groups on metal oxide films by a quantitative XPS method Surf. Interface Anal. 1998, 26, 549-564
51. While the coverage determined by this method has to be treated as an approximation, as seen from Figure 6 an OH thickness of 3.02 Å gives rise to a saturated hydroxyl surface. Thus, while the interface is likely structurally different than that of goethite, the overall surface coverage by hydroxyls is comparable. See Ewing, G. E. Ambient thin film water on insulator surfaces Chem. Rev. 2006, 106, 1511-1526
52. Yang, H.; Lu, R.; Downs, R. T.; Costin, G. Goethite, alpha-FeO(OH), from single-crystal data Acta Crystallogr., Sect. E: Struct. Rep. Online 2006, 62, 1250-1252
53. Blaha, P.; Schwarz, K.; Madsen, G. K. H.; Kvasnicka, D.; Luitz, J. WIEN2k: An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties; Karlheinz Schwarz, Technische Universität Wien, Wien, Austria, 2001; ISBN 3-9501031-1-2.
54. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865-3868
55. Anisimov, V. L.; Solovyev, I. V.; Korotin, M. A.; Czyzyk, M. T.; Sawatzky, G. A. Density functional theory and NiO photoemission spectra Phys. Rev. B 1993, 48, 16929-16933
56. 4. Phys. Rev. Lett. [online] 2004, 93, article 146404.
57. Jeng, H.-T.; Guo, G. Y.; Huang, D. J. Charge-orbital ordering and verwey transition in magnetite. Phys. Rev. Lett. [online] 2004, 93, article 156403.
58. 4 surfaces. Phys. Rev. B [online] 2006, 74, article 085416.
59. Spanjaard, D.; Guillot, C.; Desjonqueres, M. C.; Treglia, G.; Lecante, J. Surface core level spectroscopy of transition metals: A new tool for the determination of their surface structure Surf. Sci. Rep. 1985, 5, 1-85
60. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4, International Series in Pure and Applied Physics.
61. Janak, J. F. Proof that delta-e-delta-Ni = episolon-i in density-functional theory. Phys. Rev. B 1978, 18, 7165-7168.
62. Lizzit, S.; Baraldi, A.; Groso, A.; Reuter, K.; Ganduglia-Pirovano, M. V.; Stampfl, C.; Scheffler, M.; Stichler, M.; Keller, C.; Wurth, W. Surface core-level shifts of clean and oxygen-covered Ru(0001). Phys. Rev. B 2001, 63, article 205419.
63. Göransson, C.; Olovsson, W.; Abrikosov, I. A. Numerical investigation of the validity of the Slater-Janak transition-state model in metallic systems. Phys Rev. B [online] 2005, 72, article 134203.
64. Methfessel, D.; Hennig, D.; Scheffler, M. Enhanced screening of core holes at transition-metal surfaces Surf. Rev. Lett. 1995, 2, 197-201
65. Wandelt, K. Photoemission studies of adsorbed oxygen and oxide layers Surf. Sci. Rep. 1982, 2, 1-121
66. 4(111) Surf. Sci. 2008, 602, 1155-1165
67. 2-assisted molecular-beam epitaxy Phys. Rev. B 1999, 59, 3195-3202
68. Yamamoto, S.; Bluhm, H.; Andersson, K.; Ketteler, G.; Ogasawara, H.; Salmeron, M.; Nilsson, A. In situ x-ray photoelectron spectroscopy studies of water on metals and oxides at ambient conditions. J. Phys.: Condens. Matter [online] 2008, 20, article 184025.
69. Bluhm, H. Photoelectron spectroscopy of surfaces under humid conditions J. Electron Spectrosc. Relat. Phenom. 2010, 177, 71-84
70. 4(001) Surf. Sci. 2008, 602, 1299-1305
71. Petitto, S. C.; Tanwar, K. S.; Ghose, S. K.; Eng, P. J.; Trainor, T. P. Surface structure of magnetite (111) under hydrated conditions by crystal truncation rod diffraction Surf. Sci. 2010, 604, 1082-1093
72. 2(110) Surf. Sci. 2001, 490, 20-28
73. 3 surfaces and adsorption affinity of alkali metal ions Environ. Sci. Technol. 1996, 30, 1198-1204
74. Pehlke, E.; Scheffler, M. Evidence for site-sensitive screening of core holes at the Si and Ge (001) surface Phys. Rev. Lett. 1993, 71, 2338-2341
75. Andersen, J. N.; Henning, D.; Lundgren, E.; Methfessel, M.; Nyholm, R.; Scheffler, M. Surface core-level shifts of some 4d-metal single-crystal surfaces: Experiments and ab initio calculations Phys. Rev. B 1994, 50, 17525-17533
76. 4(001) surface: Insights from first principles J. Phys. Chem. C 2012, 116, 16447-16453
77. Barbier, A.; Stierle, A.; Kasper, N.; Guittet, M.-J.; Jupille, J. Surface termination of hematite at environmental oxygen pressures: Experimental surface phase diagram. Phys Rev. B [online] 2007, 75, article 233406.
78. Rakovan, J.; Becker, U.; Hochella, M. F., Jr. Aspects of goethite surface microtopography, structure, chemistry, and reactivity Am. Mineral. 1999, 84, 884-894
79. Giordano, L.; Goniakowski, J.; Suzanne, J. Partial dissociation of water molecules in the (3 × 2) water monolayer deposited on the MgO (100) surface Phys. Rev. Lett. 1998, 81, 1271-1273
80. Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J. Mixed dissociative and molecular adsorption of water on the rutile (110) surface Phys. Rev. Lett. 1998, 80, 762-765
81. Thiel, P. A.; Madey, T. E. The interaction of water with solid surfaces-fundamental aspects Surf. Sci. Rep. 1987, 7, 211-385
82. Harmer, L.; Skinner, W. M.; Buckley, A. N.; Fan, L.-J. Species formed at cuprite fracture surfaces: observation of O 1s surface core level shift Surf. Sci. 2009, 603, 537-545
83. 4(111): identification of active sites for dissociation Chem. Phys. Lett. 1999, 314, 195-202
84. 4(111) studied by photoelectron and thermal desorption spectroscopy Surf. Sci. 1999, 433-435, 114-118
85. 4(111): Adsorption behavior on different surface terminations J. Phys. Chem. B 2000, 104, 3224-3236
86. Ranke, W.; Joseph, Y. Determination of adsorption energies and kinetic parameters by isosteric methods Phys. Chem. Chem. Phys. 2002, 4, 2483-2498
87. 4(111): Spin-density functional theory and on-site Coulomb interactions. Phys. Rev. B [online] 2008, 77, article 075407.