Theory: Periodic Electronic Structure Calculations

Metal Oxide Catalysis

Volumn 1, Issue , 2009, Pages 323-389

  Coquet, Rudy ^a   Howard, Kara L ^b   Willock, David J ^b  

^a JAPAN ENERGY CORPORATION   (Japan)

^b CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

Band theory; Density functional theory; Hartree Fock approximation; Oxide surface defects; Periodic quantum chemistry; Surface structure calculations

Indexed keywords

EID: 68949149777     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527626113.ch8     Document Type: Chapter

References (142)

1. Sauer, J., Ugliengo, P., Garrone, E. and Saunders, V.R. (1994) Chemical Reviews, 94, 2095.
2. Haber, J. and Witko, M. (2003) Journal of Catalysis, 216, 416.
3. Bromley, S.T., French, S.A., Sokol, A.A., Catlow, C.R.A. and Sherwood, P. (2003) Journal of Physical Chemistry B, 107, 7045.
4. See for example Jensen, F. (2007) Introduction to Computational Chemistry, 2nd edn, John Wiley & Sons, Inc.
5. See for example Cramer, C.J. (2004) Essentials of Computational Chemistry, John Wiley & Sons, Inc.
6. For an introduction to MP2 methods see: Atkins, P. and Friedman, R. (1997) Molecular Quantum Mechanic, Oxford University Press.
7. For a detailed discussion of CI approaches see: Szabo, A. and Ostlund, N.S. (1989) Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory, McGraw-Hill.
8. Tuma, C. and Sauer, J. (2006) Physical Chemistry Chemical Physics, 8, 3955.
9. Hohenberg, P. and Kohn, W. (1964) Physical Review, 136, B864.
10. Kohn, W. and Sham, L.J. (1965) Physical Review, 140, A1133-A1138.
11. Ceperley, D.M. and Alder, B.J. (1980) Physical Review Letters, 45, 566.
12. Vosko, S.H., Wilk, L. and Nusair, M. (1980) Canadian Journal of Physics, 58, 1200.
13. Perdew, J.P. and Wang, Y. (1992) Physical Review B, 45, 13244.
14. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J. and Fiolhais, C. (1992) Physical Review B, 46, 6671.
15. Juan, Y.-M. and Kaxiras, E. (1993) Physical Review B, 48, 14944.
16. Perdew, J.P., Burke, K. and Ernzerhof, M. (1996) Physical Review Letters, 77, 3865-8.
17. Hammer, B., Hansen, L.B. and Nørskov, J.K. (1999) Physical Review B, 59, 741.
18. Perdew, J.P. (1991) in Electronic Structure of Solids (eds P. Ziesche and H. Eschrig), Akademie Verlag, Berlin, p. 11.
19. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J. and Fiolhais, C. (1992) Physical Review B, 46, 6671.
20. Becke, A.D. (1988) Physical Review A, 38, 309.
21. Lee, C., Yang, W. and Parr, R.G. (1988) Physical Review B, 37, 78.
22. Becke, A.D. (1993) Journal of Chemical Physics, 98, 5648.
23. A thematic volume of Chemical Reviews covers this area: (2000) Chemical Reviews, 100.
24. For a recent review see: Santoro, F., Barone, V., Benzi, C. and Improta, R. (2007) Theoretical Chemistry Accounts, 117, 1073.
25. Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A. and Joannopoulos, J.D. (1992) Reviews of Modern Physics, 64, 1045.
26. Hill, J-R, Subramanian L. and Maiti, A. (2005) Molecular Modeling Techniques in Material Sciences, CRC Press.
27. Jaffe, J.E., Pandey, R. and Kunz, A.B. (1991) Physical Review B, 43, 14030.
28. Monkhorst, H.J. and Pack, J.D. (1976) Physical Review B, 13, 518.
29. Kihlborg, L. (1963) Arkivfor Kemi, 21, 357.
30. Bankhead, M. (1999) Theoretical Investigation of Alumina Based Fluorination Catalysts, PhD thesis, University of Liverpool.
31. Details of the CRYSTAL code are given in: Dovesi, R., Saunders, V.R., Roetti, C., Orlando, R., Zicovich-Wilson, C.M., Pascale, F., Civalleri, B., Doll, K., Harrison, N.M., Bush, I.J., D'Arco Ph. and Llunell, M. (2006) CRYSTAL06 User's Manual, University Of Torino, Torino. available from www.crystal.unito.it (accessed date: 13/06/08).
32. Orlando, R., Dovesi, R., Ugliengo, P., Roetti, C. and Saunders, V.R. (1999) International Journal of Inorganic Materials, 1, 147.
33. Soler, J.M., Artacho, E., Gale, J.D., Garcia, A., Junquera, J., Ordejon P. and Sanchez-Portal, D. (2002) Journal of Physics-Condensed Matter, 14, 2745.
34. DMOL3 is commercial software available from Accelrys Software Inc. see: www.accelrys.com (accessed date: 13/06/08).
35. Towler, M.D., Allan, N.L., Harrison, N.M., Saunders, V.R., Mackrodt, W.C. and Apra, E. (1994) Physical Review B, 50, 504.
36. Kresse, G. and Hafner, J. (1993) Physical Review B, 47, 558.
37. Kresse, G. and Hafner, J. (1994) Physical Review B, 49, 14251.
38. see also http://cms.mpi.univie.ac.at/vasp (accessed date: 13/06/08).
39. For information on the DACAPO code see http://www.fysik.dtu.dk/campos (accessed date: 13/06/08).
40. Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.J., Refson, K. and Payne, M.C. (2005) Zeitschrift Fur Kristallographie, 220, 567.
41. Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J. and Payne, M.C. (2002) Journal of Physics-Condensed Matter, 14, 2717.
42. CASTEP is currently administered by UKCP see: http://www.cse.scitech.ac.uk/cmg/NETWORKS/UKCP (accessed date: 13/06/08).
43. Car, R. and Parrinello, M. (1985) Physical Review Letters, 55, 247, see also: www.cpmd.org (accessed date: 13/06/08).
44. Mulliken, R.S. (1955) Journal of Chemical Physics, 23, 1833.
45. Bader, R. (1994) Atoms in Molecules, a Quantum Theory. International Series of Monographs on Chemistry 22. Clarendon Press.
46. Hamman, D.R., Schlüter, M. and Chiang, C. (1979) Physical Review Letters, 43, 1494.
47. Zunger, A. and Cohen, M.L. (1978) Physical Review B, 18, 5449.
48. Zunger, A. and Cohen, M.L. (1979) Physical Review B, 20, 4082.
49. Vanderbilt, D. (1990) Physical Review B, 41, 7892.
50. Blöchl, P.E. (1994) Physical Review B, 50, 17953.
51. Kresse, G. and Joubert, D. (1999) Physical Review B, 59, 1758.
52. Gale, J.D., Rohl, A.L., Milman, V. and Warren, M.C. (2001) Journal of Physical Chemistry B, 105, 10236.
53. Saalfeld, H. and Wedde, M. (1974) Zeitschrift Fur Kristallographie, 139, 129.
54. Mann, R., Hutchings, G.J., van Rensburg, W. and Willock, D.J. (2003) Catalysis in application, in Proceedings of the International Symposium on Applied Catalysis, Glasgow 2003 (eds S.D. Jackson, J.S.J. Hargreaves and D. Lennon), Royal Society of Chemistry Publications, p. 247.
55. Skorodumova, N.V., Hermansson, K. and Johansson, B. (2005) Physical Review B, 72, 125-414.
56. See for example, Ashcroft, N.W. and Mermin, N.D. (1976) Solid State Physics, Saunders College Publishing.
57. Bredow, T. and Gerson, A.R. (2000) Physical Review B, 61, 5194.
58. Roessler, D.M. and Walker, W.C. (1967) Physical Review, 159, 733.
59. Garrone, E., Zecchina, A. and Stone, F.S. (1980) Philosophical Magazine Part B, 42, 683.
60. Kantorovich, L.N., Holender, J.M. and Gillan, M.J. (1995) Surface Science, 343, 221.
61. Lide, D.R. (ed.) (2007) C.R.C. Handbook of Chemistry and Physics, 88th edn, CRC Press.
62. Muscat, J., Wander, A. and Harrison, N.M. (2001) Chemical Physics Letters, 342, 397.
63. Cox, P.A. (1995) Transition Metal Oxides: An Introduction to their Electronic Structure and Properties, Clarendon Press, Oxford.
64. Zhang, Y.-F., Lin, W. and Li, Y., Ding, K.-N. and Li, J.-Q. (2005) Journal of Physical Chemistry B, 109, 19270.
65. Cora, F., Alfredsson, M., Mallia, G., Middlemiss, D.S., Mackrodt, W.C., Dovesi, R. and Orlando, R. (2004) Principles and Applications of Density Functional Theory in Inorganic Chemistry II: Structure and Bonding, Vol. 113, Springer-Verlag, Berlin, p. 171.
66. Digne, M., Sautet, P., Raybaud, P., Toulhoat, H. and Artacho, E. (2002) Journal of Physical Chemistry B, 106, 5155.
67. Zigan, F., Joswig, W. and Burger, N. (1978) Zeitschrift Fur Kristallographie, 148, 255.
68. Krokidis, X., Raybaud, P., Gobichon, A-E, Rebours, B., Euzen, P. and Toulhoat, H. (2001) Journal of Physical Chemistry B, 105, 5121.
69. Sohlberg, K., Pennycook, S.J. and Pantelides, S.T. (1999) Journal ofthe American Chemical Society, 121, 7493.
70. Gates, B.C. (1991) Catalytic Chemistry, John Wiley & Sons, Inc.
71. McInroy, A.R., Lundie, D.T., Winfield, J.M., Dudman, C.C., Jones, P. and Lennon, D. (2007) Applied Catalysis B-Environmental, 70, 606.
72. Yourdshahyan, Y., Ruberto, C., Halvarsson, M., Bengtsson, L., Langer, V. and Lundqvist, B.I. (1999) Journal ofthe American Ceramic Society, 82, 1365.
73. Chatfield, C., Lindström, J.N. and Sjöstrand, M.E. (1989) Journal de Physique Colloques, C5, 377.
74. Levin, I. and Brandon, D. (1998) Journal of the American Ceramic Society, 81, 1995.
75. Verwey, E.J.W. (1935) Zeitschrift Fur Kristallographie, 91, 317.
76. Lippens, B.C. and DeBoer, J.H. (1964) Acta Crystallographica, 17, 1312.
77. Zhou, R.-S. and Snyder, R.L. (1991) Acta Crystallographica, B47, 617.
78. Lee, M.-H., Cheng, C.-F., Heine, V. and Klinoski, J. (1997) Chemical Physics Letters, 265, 673.
79. Paglia, G., Buckley, C.E., Rohl, A.L., Hunter, B.A., Hart, R.D., Hanna, J.V. and Byrne, L.T. (2003) Physical Review B, 68, 144-110.
80. Watson, G.W. and Willock, D.J. (2001) Chemical Communications, 1076.
81. Gutiérrez, G., Taga, A. and Johansson, B. (2001) Physical Review B, 65, 012-101.
82. Paglia, G., Rohl, A.L., Buckley, C.E. and Gale, J.D. (2005) Physical Review B, 71, 224-115.
83. Sun, M., Nelson, A.E. and Adjaye, J. (2006) Journal of Physical Chemistry B, 110, 2310.
84. Guenard, P., Renaud, G., Barbier, A. and Gautier-Soyer, M. (1998) Surface Review and Letters, 5, 321.
85. Lindsay, R., Wander, A., Ernst, A., Montanari, B., Thornton, G. and Harrison, N.M. (2005) Physical Review Letters, 94, 246-102.
86. Tasker, P.W. (1979) Journal of Physics C-Solid State Physics, 12, 4977.
87. Noguera, C. (2000) Journal of Physics-Condensed Matter, 12, R367.
88. Shannon, R.D. (1976) Acta Crystallographica, A32, 751.
89. Onishi, H., Egawa, C., Aruga, T. and Iwasawa, Y. (1987) Surface Science, 191, 479.
90. Ruberto, C., Yourdshahyan, Y. and Lundqvist, B.I. (2003) Physical Review B, 67, 195-412.
91. Boetteger, J.C. (1994) Physical Review B, 49, 16798.
92. Tosi, M.P. (1964) in Solid State Physics, Vol. 16 (eds F. Seitz and D. Turnbull), Academic, New York, p. 1.
93. Jura, G. and Garland, C.W. (1953) Journal of the American Chemical Society, 74, 6033.
94. Jura, G. and Garland, C.W. (1953) Journal of the American Chemical Society, 75, 1006.
95. Foulkes, W.M.C., Mitaš, L., Needs, R.J. and Rajagopal, G. (2001) Reviews of Modern Physics, 73, 33.
96. Alfe, D. and Gillan, M.J. (2006) Journal of Physics-Condensed Matter, 18, L435.
97. Goniakowski, J., Holender, J.M., Kantorovich, L.N. and Gillan, M.J. (1996) Physical Review B, 53, 957.
98. Alfonso, D.R., Snyder, J.A., Jaffe, J.E., Hess, A.C. and Gutowski, M. (2000) Physical Review B, 62, 8318.
99. Manassidis, I. and Gillan, M.J. (1994) Journal of the American Ceramic Society, 77, 335.
100. Batyrev, I.G., Alavi, A. and Finnis, M.W. (2000) Physical Review B, 62, 4698.
101. Di Elice, R. and Northrup, J.E. (1999) Physical Review B, 60, R16287.
102. Marmier, A. and Parker, S.C. (2004) Physical Review B, 69, 115-409.
103. Ahn, J. and Rabalais, J.W. (1997) Surface Science, 388, 121.
104. Soares, E.A., Van Hove, M.A., Walters, C.F. and McCarthy, K.F. (2002) Physical Review B, 65, 195-405.
105. Choi, J.H., Kim, D.Y., Hockey, B.J., Wiederhorn, S.M., Handwerker, C.A., Blendell, J.E., Carter, W.C. and Roosen, A.R. (1997) Journal of the American Ceramic Society, 80, 62.
106. Hass, K.C., Schneider, W.F., Curioni, A. and Andreoni, W. (2000) Journal of Physical Chemistry B, 104, 5527.
107. The background theory for estimating free energy barriers using constrained dynamics is covered in more detail in a similar study of dimethyl ether formation from methanol in zeolites: Hytha, M., Štich, I., Gale, J.D., Terakura, K. and Payne, M.C. (2001) Chemistry-A European Journal, 7, 2521.
108. Bankhead, M., Watson, G.W., Hutchings, G.J., Scott, J. and Willock, D.J. (2000) Applied Catalysis A, General, 200, 263.
109. Abrahams, S.C. and Bernstien, J.L. (1971) Journal of Chemical Physics, 55, 3206.
110. Bredow, T., Giordano, L., Cinquini, F. and Pacchioni, G. (2004) Physical Review B, 70, 35419.
111. Thompson, S.J. and Lewis, S.P. (2006) Physical Review B, 73, 073-403.
112. Swamy, V., Muscat, J., Gale, J.D. and Harrison, N.M. (2002) Surface Science, 504, 115.
113. Batyrev, I., Alavi, A. and Finnis, M.W. (1999) Faraday Discussions, 114, 33.
114. Parker, S.C., Kerisit, S., Marmier, A., Grigoleit, S. and Watson, G.W. (2003) Faraday Discussions, 124, 155.
115. Reuter, K. and Scheffler, M. (2001) Physical Review B, 65, 035-406.
116. See for example: Kittel, C. (2004) Introduction to Solid State Physics, 8th edn, John Wiley & Sons, Inc.
117. Terakura, K., Oguchi, T., Williams, A.R. and Kübler, J. (1984) Physical Review Letters, 52, 1830.
118. Terakura, K., Oguchi, T., Williams, A.R. and Kübler, J. (1984) Physical Review B, 30, 4734.
119. Anisimov, V.I., Zaanen, J. and Andersen, O.K. (1991) Physical Review B. 44, 943.
120. Dudarev, S.L., Botton, G.A., Savrasov, S.Y., Humphreys, C.J. and Sutton, A.P. (1998) Physical Review B, 57, 150.
121. Rohrbach, A., Hafner, J. and Kresse, G. (2004) Physical Review B, 69, 075-413.
122. Hoeft, J.T., Kittel, M., Polcik, M., Bao, S., Toomes, R.L., Kang, J.H., Woodruff, D.P., Pascal, M. and Lamont, C.L.A. (2001) Physical Review Letters, 87, 086-101.
123. Rohrbach, A. and Hafner, J. (2005) Physical Review B, 71, 045-405.
124. Schneider, W.F., Hass, K.C., Miletic, M. and Gland, J.L. (2002) Journal of Physical Chemistry B, 106, 7405.
125. Henderson, M.A., Epling, W.S., Peden, C.H.F. and Perkins, C.L. (2003) Journal of Physical Chemistry B, 107, 534.
126. Kurtz, R.K. (1989) Surface Science, 218, 178.
127. Valentin, C.D. and Pacchioni, G. (2006) Physical Review Letters, 97, 166-803.
128. Lui, H.F., Lui, R.S., Liew, K.Y., Johnson, R.E. and Lunsford, J.H. (1984) Journal of the American Chemical Society, 106, 4117.
129. Smith, M.R. and Ozkan, U.S. (1993) Journal of Catalysis, 142, 226.
130. Taylor, S.H., Hargreaves, J.S.J., Hutchings, G.J., Joyner, R.W. and Lembacher, C.W. (1998) Catalysis Today, 42, 217.
131. Kihlborg, L. (1963) Arkivfor Kemi, 21, 357.
132. Wang, D., Dangsheng, S. and Schlögl, R. (2003) Crystal Research and Technology, 38, 153.
133. Floquet, N. and Bertrand, O. (1988) Surface Science, 198, 449.
134. Papakondylis, A. and Sautet, P. (1996) Journal of Physical Chemistry, 100, 10681.
135. Cora, F., Patel, A., Harrison, N.M., Roetti, C. and Catlow, C.R.A. (1997) Journal of Materials Chemistry, 7, 959.
136. Coquet, R. and Willock, D.J. (2005) Physical Chemistry Chemical Physics, 7, 3819.
137. Krylov, O. (1980) Catalysis by Non-Metals, Academic Press, New York.
138. Queeney, K.T. and Friend, C.M. (1998) Journal of Physical Chemistry B, 102, 5178.
139. Queeney, K.T. and Friend, C.M. (2000) Journal of Physical Chemistry B, 104, 409.
140. Nolan, M. and Watson, G.W. (2006) Journal of Physical Chemistry B, 110, 16600.
141. Nolan, M., Parker, S.C. and Watson, G.W. (2005) Surface Science, 595, 223.
142. Chakarova-Käck, D.S., Borck, Ø., Schröder, E. and Lundqvist, B.I. (2006) Physical Review B, 74, 155-402.