Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 12, 2011, Pages

  Warschkow, O ^a   Chuasiripattana, K ^a   Lyle, M J ^a   Delley, B ^b   Stampfl, C ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b PAUL SCHERRER INSTITUTE   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80053896354     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.125311     Document Type: Article

References (62)

1. M. S. Spencer, Top. Catal. TOCAFI 1022-5528 10.1023/A:1019181715731 8, 259 (1999).
2. T. Fujitani and J. Nakamura, Appl. Catal., A ACAGE4 0926-860X 10.1016/S0926-860X(99)00313-0 191, 111 (2000).
3. H. Purnama, T. Ressler, R. E. Jentoft, H. Soerijanto, R. Schlögl, and R. Schomäcker, Appl. Catal., A ACAGE4 0926-860X 10.1016/j.apcata.2003. 09.013 259, 83 (2004).
4. G. W. Bridger and M. S. Spencer, Catalyst Handbook, 2nd ed., edited by, M. V. Twigg, (Wolfe Publishing, London, 1989).
5. S. I. Fujita, M. Usui, and N. Takezawa, J. Catal. JCTLA5 0021-9517 10.1016/0021-9517(92)90223-5 134, 220 (1992).
6. E. I. Solomon, P. M. Jones, and J. A. May, Chem. Rev. CHREAY 0009-2665 10.1021/cr00024a003 93, 2623 (1993).
7. J. B. Hansen and P. E. H. Nielsen in Handbook of Heterogeneous Catalysis, edited by, G. Ertl, H. Knötzinger, and, J. Weitkamp, (VCH, Weinheim, 2008).
8. J. Nakamura, Y. Choi, and T. Fujitani, Top. Catal. TOCAFI 1022-5528 10.1023/A:1023588322846 22, 277 (2003).
9. P. L. Hansen, J. B. Wagner, S. Helveg, J. R. Rostrup-Nielsen, B. J. Clausen, and H. Topsøe, Science SCIEAS 0036-8075 10.1126/science.1069325 295, 2053 (2002). (Pubitemid 34229461)
10. J. B. Wagner, P. L. Hansen, A. M. Molenbroek, H. Topsoe, B. S. Clausen, and S. Helveg, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0277863 107, 7753 (2003).
11. J. Yoshihara and C. T. Campbell, J. Catal. JCTLA5 0021-9517 10.1006/jcat.1996.0240 161, 776 (1996). (Pubitemid 126357328)
12. S. V. Didziulis, K. D. Butcher, S. L. Cohen, and E. I. Solomon, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00200a033 111, 7110 (1989).
13. C. T. Campbell, Surf. Sci. Rep. SSREDI 0167-5729 10.1016/S0167-5729(96) 00011-8 27, 1 (1997).
14. J. Yoshihara, J. M. Campbell, and C. T. Campbell, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(98)00117-4 406, 235 (1998).
15. J. Yoshihara, S. C. Parker, and C. T. Campbell, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(99)00752-9 439, 153 (1999). (Pubitemid 30538270)
16. P. J. Møller, S. A. Komolov, E. F. Lazneva, and T. Egebjerg, Appl. Surf. Sci. ASUSEE 0169-4332 10.1016/S0169-4332(98)00693-X 142, 210 (1999).
17. L. V. Koplitz, O. Dulub, and U. Diebold, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0352175 107, 10583 (2003).
18. O. Dulub, M. Batzill, and U. Diebold, Top. Catal. TOCAFI 1022-5528 10.1007/s11244-005-7863-5 36, 65 (2005).
19. M. Kroll and U. Köhler, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2007.03.013 601, 2182 (2007). (Pubitemid 46702199)
20. P. Lazcano, M. Batzill, U. Diebold, and P. Häberle, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.035435 77, 035435 (2008).
21. K. Ozawa, Y. Oba, and K. Edamoto, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2009.04.027 603, 2163 (2009).
22. S. T. Bromley, S. A. French, A. A. Sokol, C. R. A. Catlow, and P. Sherwood, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0223307 107, 7045 (2003).
23. S. A. French, A. A. Sokol, S. T. Bromley, C. R. A. Catlow, and P. Sherwood, Top. Catal. TOCAFI 1022-5528 10.1023/B:TOCA.0000003087.47073.de 24, 161 (2003).
24. C. R. A. Catlow, S. A. French, A. A. Sokol, M. Alfredsson, and S. T. Bromley, Faraday Discuss. TOCAFI 1359-6640 10.1039/b211661h 124, 185 (2003).
25. S. A. French, A. A. Sokol, C. R. A. Catlow, and P. Sherwood, J. Phys. Chem. C TOCAFI 1932-7447 10.1021/jp709821h 112, 7420 (2008).
26. I. Hegemann, A. Schwaebe, and K. Fink, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.21043 29, 2302 (2008).
27. I. Schmitt, K. Fink, and V. Staemmler, Phys Chem Chem Phys PPCPFQ 1463-9076 10.1039/b907843f 11, 11196 (2009).
28. B. Meyer and D. Marx, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69. 235420 69, 235420 (2004).
29. X.-Q. Dai, H.-J. Yan, J.-L. Wang, Y.-M. Liu, Z. Yang, and M. H. Xie, J. Phys. Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/20/9/095002 20, 095002 (2008). (Pubitemid 351495977)
30. C. M. Weinert and M. Scheffler, Mater. Sci. Forum JCOMEL 1662-9752 10.4028/www.scientific.net/MSF.10-12.25 10-12, 25 (1986).
31. M. Scheffler and J. Dabrowski, Philos. Mag. A PMAADG 0141-8610 10.1080/01418618808205178 58, 107 (1988).
32. I. G. Batyrev, A. Alavi, and M. W. Finnis, Faraday Discuss. PMAADG 1359-6640 10.1039/a903278i 114, 33 (1999).
33. I. G. Batyrev, A. Alavi, and M. W. Finnis, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.4698 62, 4698 (2000).
34. K. Reuter and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65.035406 65, 035406 (2001).
35. K. Reuter and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.046103 90, 046103 (2003).
36. C. Stampfl, Catal. Today CATTEA 0920-5861 10.1016/j.cattod.2005.04.015 105, 17 (2005).
37. B. Delley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1316015 113, 7756 (2000). (Pubitemid 32023170)
38. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
39. B. Delley, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097- 461X(1998)69:3<423::AID-QUA193.0.CO;2-2 69, 423 (1998).
40. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
41. B. Meyer and D. Marx, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.67. 035403 67, 035403 (2003).
42. E. Kisi and M. M. Elcombe, Acta Crystallogr. Sect. C ACSCEE 0108-2701 10.1107/S0108270189004269 45, 1867 (1989).
43. G. Kresse, O. Dulub, and U. Diebold, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.68.245409 68, 245409 (2003).
44. A. Kokalj, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/S0927-0256(03) 00104-6 28, 155 (2003).
45. O. Dulub, U. Diebold, and G. Kresse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.016102 90, 016102 (2003).
46. B. Meyer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.69.045416 69, 045416 (2004).
47. M. Valtiner, M. Todorova, G. Grundmeier, and J. Neugebauer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.065502 103, 065502 (2009).
48. M. Valtiner, M. Todorova, and J. Neugebauer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.165418 82, 165418 (2010).
49. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.165424 73, 165424 (2006). (Pubitemid 43659884)
50. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.125420 75, 125420 (2007);
51. A. Soon, M. Todorova, B. Delley, and C. Stampfl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.129902 76, 129902 (E) (2007).
52. S. Piccinin, C. Stampfl, and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.075426 77, 075426 (2008).
53. X. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.075430 81, 075430 (2010).
54. W. M. Haynes (editor), CRC Handbook of Chemistry and Physics, 91st ed. (CRC Press, Boca Raton, FL, 2010).
55. M. J. Lyle, O. Warschkow, B. Delley, and C. Stampfl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.165401 82, 165401 (2010).
56. M. W. Finnis, Phys. Status Solidi A PSSABA 0031-8965 10.1002/(SICI)1521- 396X(199803)166:1<397::AID-PSSA3973.0.CO;2 166, 397 (1998).
57. O. Dulub, L. A. Boatner, and U. Diebold, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(02)02211-2 519, 201 (2002). (Pubitemid 35214494)
58. S.-H. Jeong and E. S. Aydil, J. Cryst. Growth JCRGAE 0022-0248 10.1016/j.jcrysgro.2009.07.020 311, 4188 (2009).
59. O. Warschkow, Y. Wang, A. Subramanian, M. Asta, and L. D. Marks, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.086102 100, 086102 (2008). (Pubitemid 351393629)
60. J. L. F. Da Silva, C. Stampfl, and M. Scheffler, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.12.008 600, 703 (2006). (Pubitemid 43171938)
61. W. R. Tyson and W. A. Miller, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(77)90442-3 62, 267 (1977).
62. K. Akimoto, S. Ishizuka, M. Yanagita, Y. Nawa, G. K. Paul, and T. Sakurai, Solar Energy SRENA4 0038-092X 10.1016/j.solener.2005.10.012 80, 715 (2006). (Pubitemid 43782491)