A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4

Physical Chemistry Chemical Physics

Volumn 16, Issue 39, 2014, Pages 21082-21097

  Santos Carballal, David ^a   Roldan, Alberto ^a   Grau Crespo, Ricardo ^b   de Leeuw, Nora H ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF READING   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84907855390     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c4cp00529e     Document Type: Article

References (100)

1. W. Weiss, W. Ranke Prog. Surf. Sci., 2002, 70, 1-151
2. S.-S. Chen and Updated by Staff, Kirk-Othmer Encyclopedia of Chemical Technology, John Wiley & Sons, Inc., 2006
3. D. H. James, and W. M. Castor, Ullmann’s Encyclopedia of Industrial Chemistry, Wiley-VCH Verlag GmbH & Co. KGaA, 2011, pp. 529-544
4. J. S. Campbell, P. Craven, and P. W. Young, Catalyst Handbook, Wolfe Scientific Books, 1970, pp. 97-126
5. D. G. Rethwisch, J. Phillips, Y. Chen, T. F. Hayden, J. A. Dumesic J. Catal., 1985, 91, 167-180
6. J. C. Gonzalez, M. G. Gonzalez, M. A. Laborde, N. Moreno Appl. Catal., 1986, 20, 3-13
7. S. Li, G. D. Meitzner, E. Iglesia J. Phys. Chem. B, 2001, 105, 5743-5750
8. G. C. Bond, Heterogeneous Catalysis; Principles and Applications, Clarendon Press, Oxford, 1974
9. G. A. Somorjai, and M. Salmeron, in Homogeneous and Heterogeneous Photocatalysis, ed. E. Pelizzetti and N. Serpone, D. Reidel Publ. Co., Doordrecht, The Netherlands, NATO ASI Series C, 1986, vol. 174, pp. 445-478
10. S. Topham, in Catalysis: Science and Technology, ed. J. R. Anderson, Springer, Berlin, 1985, vol. 7, pp. 1-50
11. G. W. Bridger, and C. B. Snowden, Catalyst Handbook, Wolfe Scientific Books, 1970, pp. 126-147
12. R. M. Cornell, and U. Schwertmann, The Iron Oxides, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG, 2nd edn, 2003
13. F. dos Santos Coelho, J. D. Ardisson, F. C. C. Moura, R. M. Lago, E. Murad, J. D. Fabris Chemosphere, 2008, 71, 90-96
14. Z. Zhang, S. Satpathy Phys. Rev. B: Condens. Matter Mater. Phys., 1991, 44, 13319-13331
15. A. Roldan, D. Santos-Carballal, N. H. de Leeuw J. Chem. Phys., 2013, 138, 204712.
16. R. J. Hill, J. R. Craig, G. V. Gibbs Phys. Chem. Miner., 1979, 4, 317-339
17. J. P. Wright, J. P. Attfield, P. G. Radaelli Phys. Rev. B: Condens. Matter Mater. Phys., 2002, 66, 214422.
18. U. Lins, C. N. Keim, F. F. Evans, M. Farina, P. R. Buseck Geomicrobiol. J., 2007, 24, 43-50
19. D. Faivre, D. Schüler Chem. Rev., 2008, 108, 4875-4898
20. J. P. Bradley, R. P. Harvey, H. Y. McSween Jr. Geochim. Cosmochim. Acta, 1996, 60, 5149-5155
21. D. S. McKay, E. K. Gibson Jr., K. L. Thomas-Keprta, H. Vali, C. S. Romanek, S. J. Clemett, X. D. F. Chillier, C. R. Maechling, R. N. Zare Science, 1996, 273, 924-930
22. L. Zhao, H. Zhang, Y. Xing, S. Song, S. Yu, W. Shi, X. Guo, J. Yang, Y. Lei, F. Cao Chem. Mater., 2008, 20, 198-204
23. D. Faivre, N. Menguy, F. Guyot, O. Lopez, P. Zuddas Am. Mineral., 2005, 90, 1793-1800
24. S. A. Chambers, S. Thevuthasan, S. A. Joyce Surf. Sci., 2000, 450, L273-L279
25. A. V. Mijiritskii, D. O. Boerma Surf. Sci., 2001, 486, 73-81
26. B. Stanka, W. Hebenstreit, U. Diebold, S. A. Chambers Surf. Sci., 2000, 448, 49-63
27. F. C. Voogt, T. Fujii, P. J. M. Smulders, L. Niesen, M. A. James, T. Hibma Phys. Rev. B: Condens. Matter Mater. Phys., 1999, 60, 11193-11206
28. G. S. Parkinson, Z. Novotný, P. Jacobson, M. Schmid, U. Diebold Surf. Sci., 2011, 605, L42-L45
29. R. Pentcheva, F. Wendler, H. L. Meyerheim, W. Moritz, N. Jedrecy, M. Scheffler Phys. Rev. Lett., 2005, 94, 126101.
30. M. Fonin, R. Pentcheva, Y. S. Dedkov, M. Sperlich, D. V. Vyalikh, M. Scheffler, U. Rüdiger, G. Güntherodt Phys. Rev. B: Condens. Matter Mater. Phys., 2005, 72, 104436.
31. G. S. Parkinson, T. A. Manz, Z. Novotný, P. T. Sprunger, R. L. Kurtz, M. Schmid, D. S. Sholl, U. Diebold Phys. Rev. B: Condens. Matter Mater. Phys., 2012, 85, 195450.
32. R. Jansen, V. A. M. Brabers, H. van Kempen Surf. Sci., 1995, 328, 237-247
33. R. Jansen, H. van Kempen, R. M. Wolf J. Vac. Sci. Technol., B, 1996, 14, 1173.
34. G. Maris, O. Shklyarevskii, L. Jdira, J. G. H. Hermsen, S. Speller Surf. Sci., 2006, 600, 5084-5091
35. G. Maris, L. Jdira, J. G. H. Hermsen, S. Murphy, G. Manai, I. V. Shvets, S. Speller Jpn. J. Appl. Phys., 2006, 45, 2225-2229
36. G. Maris, L. Jdira, J. G. H. Hermsen, S. Murphy, G. Manai, I. V. Shvets, S. Speller IEEE Trans. Magn., 2006, 42, 2927-2929
37. A. R. Lennie, N. G. Condon, F. M. Leibsle, P. W. Murray, G. Thornton, D. J. Vaughan Phys. Rev. B: Condens. Matter Mater. Phys., 1996, 53, 10244-10253
38. M. Ritter, W. Weiss Surf. Sci., 1999, 432, 81-94
39. N. Berdunov, S. Murphy, G. Mariotto, I. V. Shvets Phys. Rev. B: Condens. Matter Mater. Phys., 2004, 70, 085404.
40. G. J. Martin, R. S. Cutting, D. J. Vaughan, M. C. Warren Am. Mineral., 2009, 94, 1341-1350
41. N. Berdunov, S. Murphy, G. Mariotto, I. V. Shvets Phys. Rev. Lett., 2004, 93, 057201.
42. A. Kiejna, T. Ossowski, T. Pabisiak Phys. Rev. B: Condens. Matter Mater. Phys., 2012, 85, 125414.
43. N. G. Condon, F. M. Leibsle, T. Parker, A. R. Lennie, D. J. Vaughan, G. Thornton Phys. Rev. B: Condens. Matter Mater. Phys., 1997, 55, 15885-15894
44. P. W. Tasker J. Phys. C: Solid State Phys., 1979, 12, 4977-4984
45. I. Kostov, Mineralogy, Oliver Boyd, Edinburgh, London, 1968
46. R. V. Gaines, H. C. W. Skinner, E. E. Foord, B. Mason, and A. Rosenzweig, Dana’s New Mineralogy: The System of Mineralogy of James Dwight and Edward Salisbury, Wiley-Blackwell, 1997
47. G. Kresse, J. Hafner Phys. Rev. B: Condens. Matter Mater. Phys., 1993, 47, 558-561
48. G. Kresse, J. Hafner Phys. Rev. B: Condens. Matter Mater. Phys., 1994, 49, 14251-14269
49. G. Kresse, J. Furthmüller Comput. Mater. Sci., 1996, 6, 15-50
50. G. Kresse, J. Furthmüller Phys. Rev. B: Condens. Matter Mater. Phys., 1996, 54, 11169-11186
51. J. P. Perdew, K. Burke, M. Ernzerhof Phys. Rev. Lett., 1997, 78, 1396.
52. J. P. Perdew, K. Burke, M. Ernzerhof Phys. Rev. Lett., 1996, 77, 3865-3868
53. S. Grimme J. Comput. Chem., 2006, 27, 1787-1799
54. G. Kresse, D. Joubert Phys. Rev. B: Condens. Matter Mater. Phys., 1999, 59, 1758-1775
55. P. E. Blöchl Phys. Rev. B: Condens. Matter Mater. Phys., 1994, 50, 17953-17979
56. L. Néel Ann. Phys., 1948, 3, 137-198
57. C. G. Shull, E. O. Wollan, W. C. Koehler Phys. Rev., 1951, 84, 912-921
58. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, A. P. Sutton Phys. Rev. B: Condens. Matter Mater. Phys., 1998, 57, 1505-1509
59. V. I. Anisimov, M. A. Korotin, J. Zaanen, O. K. Andersen Phys. Rev. Lett., 1992, 68, 345-348
60. I. de P. R. Moreira, F. Illas, R. L. Martin Phys. Rev. B: Condens. Matter Mater. Phys., 2002, 65, 155102.
61. C. Loschen, J. Carrasco, K. M. Neyman, F. Illas Phys. Rev. B: Condens. Matter Mater. Phys., 2007, 75, 035115.
62. L. Wang, T. Maxisch, G. Ceder Phys. Rev. B: Condens. Matter Mater. Phys., 2006, 73, 195107.
63. R. Grau-Crespo, F. Corà, A. A. Sokol, N. H. de Leeuw, C. R. A. Catlow Phys. Rev. B: Condens. Matter Mater. Phys., 2006, 73, 035116.
64. D. Muñoz, N. M. Harrison, F. Illas Phys. Rev. B: Condens. Matter Mater. Phys., 2004, 69, 085115.
65. I. Ciofini, F. Illas, C. Adamo J. Chem. Phys., 2004, 120, 3811-3816
66. F. Illas, R. L. Martin J. Chem. Phys., 1998, 108, 2519-2527
67. F. Corà Mol. Phys., 2005, 103, 2483-2496
68. A. Baldereschi Phys. Rev. B: Condens. Matter Mater. Phys., 1973, 7, 5212-5215
69. D. J. Chadi, M. L. Cohen Phys. Rev. B: Condens. Matter Mater. Phys., 1973, 8, 5747-5753
70. H. J. Monkhorst, J. D. Pack Phys. Rev. B: Condens. Matter Mater. Phys., 1976, 13, 5188-5192
71. Z. Kąkol, J. M. Honig Phys. Rev. B: Condens. Matter Mater. Phys., 1989, 40, 9090-9097
72. M. D. Pashley Phys. Rev. B: Condens. Matter Mater. Phys., 1989, 40, 10481-10487
73. G. W. Watson, E. T. Kelsey, N. H. de Leeuw, D. J. Harris, S. C. Parker J. Chem. Soc., Faraday Trans., 1996, 92, 433-438
74. G. Makov, M. C. Payne Phys. Rev. B: Condens. Matter Mater. Phys., 1995, 51, 4014-4022
75. J. Neugebauer, M. Scheffler Phys. Rev. B: Condens. Matter Mater. Phys., 1992, 46, 16067-16080
76. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford (UK), 1990
77. G. Henkelman, A. Arnaldsson, H. Jónsson Comput. Mater. Sci., 2006, 36, 354-360
78. E. Sanville, S. D. Kenny, R. Smith, G. Henkelman J. Comput. Chem., 2007, 28, 899-908
79. W. Tang, E. Sanville, G. Henkelman J. Phys.: Condens. Matter, 2009, 21, 084204.
80. K. B. Wiberg, P. R. Rablen J. Comput. Chem., 1993, 14, 1504-1518
81. J. G. Ángyán, G. Jansen, M. Loss, C. Hättig, B. A. Heß Chem. Phys. Lett., 1994, 219, 267-273
82. F. De Proft, C. Van Alsenoy, A. Peeters, W. Langenaeker, P. Geerlings J. Comput. Chem., 2002, 23, 1198-1209
83. G. Wulff Z. Kristallogr. Mineral., 1901, 34, 449-530
84. J. W. Gibbs, Collected Works, Longman, New York, 1928
85. T. G. Cooper, N. H. de Leeuw J. Cryst. Growth, 2006, 294, 137-149
86. N. H. de Leeuw, T. G. Cooper Geochim. Cosmochim. Acta, 2007, 71, 1655-1673
87. X.-G. Wang, W. Weiss, S. K. Shaikhutdinov, M. Ritter, M. Petersen, F. Wagner, R. Schlögl, M. Scheffler Phys. Rev. Lett., 1998, 81, 1038-1041
88. M. W. J. Chase, NIST JANAF Termochemical Tables, American Chemical Society and American Institute of Physics for the National Institute of Standards and Technology, Washington DC, 1998
89. R. Grau-Crespo, C. R. A. Catlow, N. H. de Leeuw J. Catal., 2007, 248, 77-88
90. K. Reuter, M. Scheffler Phys. Rev. B: Condens. Matter Mater. Phys., 2001, 65, 035406.
91. R. Grau-Crespo, I. de P. R. Moreira, F. Illas, N. H. de Leeuw, C. R. A. Catlow J. Mater. Chem., 2006, 16, 1943-1949
92. T. A. Mellan, R. Grau-Crespo J. Chem. Phys., 2012, 137, 154706.
93. W. M. Haynes, in CRC Handbook of Chemistry and Physics, ed. W. M. Haynes, CRC; London: Taylor & Francis [distributor], Boca Raton, Fla., 93rd edn, 2012
94. J. Tersoff, D. R. Hamann Phys. Rev. B: Condens. Matter Mater. Phys., 1985, 31, 805-813
95. D. E. P. Vanpoucke, G. Brocks Phys. Rev. B: Condens. Matter Mater. Phys., 2008, 77, 241308.
96. S. Irrera, A. Roldan, G. Portalone, N. H. de Leeuw J. Phys. Chem. C, 2013, 117, 3949-3957
97. E. A. Wood J. Appl. Phys., 1964, 35, 1306-1312
98. J. R. Rustad, E. Wasserman, A. R. Felmy Surf. Sci., 1999, 432, L583-L588
99. N. Spiridis, J. Barbasz, Z. Łodziana, J. Korecki Phys. Rev. B: Condens. Matter Mater. Phys., 2006, 74, 155423.
100. S. Nie, E. Starodub, M. Monti, D. A. Siegel, L. Vergara, F. El Gabaly, N. C. Bartelt, J. de la Figuera, K. F. McCarty J. Am. Chem. Soc., 2013, 135, 10091-10098