Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials

Surface Science

Volumn 606, Issue 15-16, 2012, Pages 1280-1288

  Cheng, Yu Ting ^a   Shan, Tzu Ray ^a,c   Devine, Bryce ^a,d   Lee, Donghwa ^a,e   Liang, Tao ^a   Hinojosa, Beverly B ^a   Phillpot, Simon R ^a   Asthagiri, Aravind ^b   Sinnott, Susan B ^a  

^a J Crayton Pruitt Family Department of Biomedical Engineering   (United States)

^b The Ohio State University   (United States)

^c SANDIA NATIONAL LABORATORIES   (United States)

^d US ARMY ENGINEER RESEARCH AND DEVELOPMENT CENTER   (United States)

^e LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

Charge optimized many body (COMB) potentials; Cu ZnO; Dimer method; Migration barriers

Indexed keywords

ACTIVE SITE; ATOMISTIC SIMULATIONS; CATALYST PERFORMANCE; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONAL THEORY CALCULATIONS; DIMER METHOD; EXPERIMENTAL DATA; FIRST DERIVATIVE; HETEROGENEOUS SYSTEMS; INITIAL STATE; KEY FACTORS; MANY-BODY; MIGRATION BARRIERS; SADDLE POINT; ZNO SURFACE;

ADATOMS; ADSORPTION; CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; METHANOL; OPTIMIZATION; SINTERING; ZINC OXIDE;

CATALYST ACTIVITY;

EID: 84861880381     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2012.04.007     Document Type: Article

References (62)

1. K. Klier Adv. Catal. 31 1982 243
2. G.C. Chinchen, K.C. Waugh, and D.A. Whan Appl. Catal. 25 1986 101
3. G.C. Chinchen, M.S. Spencer, K.C. Waugh, and D.A. Whan J. Chem. Soc. Faraday Trans. 83 1987 2193
4. X.M. Liu, G.Q. Lu, Z.F. Yan, and J. Beltramini J. Ind. Eng. Chem. Res. 42 2003 6518
5. M. Saito, and K. Murata Catal. Surv. Asia 8 2004 294
6. G.A. Olah, A. Goeppert, and G.K.S. Prakash J. Org. Chem. 74 2009 487
7. T. Fujitani, and J. Nakamura Appl. Catal. A 191 2000 111
8. J.-D. Grunwaldt, A.M. Molenbroek, N.-Y. Topsoe, T. Topsoe, and B.S. Clausen J. Catal. 194 2000 452
9. M.M. Günter, T. Ressler, B. Bems, C. Büscher, T. Genger, O. Hinrichsen, M. Muhler, and R. Schlögl Catal. Lett. 71 2001 37
10. O. Dulub, M. Batzill, and U. Diebold Top. Catal. 36 2005 65
11. Q.-L. Tang, Q.-J. Hong, and Z.-P. Liu J. Catal. 263 2009 114
12. Z.-M. Hu, K. Takahashi, and H. Nakatsuji Surf. Sci. 442 1999 90
13. H. Nakatsuji, and Z.-M. Hu Int. J. Quantum Chem. 77 2000 341
14. T.S. Askgaard, J.K. Norskov, C.V. Ovesen, and P. Stoltze J. Catal. 156 1995 229
15. Y. Yang, J. Evans, J.A. Rodriguez, M.G. White, and P. Liu Phys. Chem. Chem. Phys. 12 2010 9909
16. J. Yoshihara, and C.T. Campbell J. Catal. 161 1996 776
17. S. Sakahara, K. Yajima, R. Belosludov, S. Takami, M. Kubo, and A. Miyamoto Appl. Surf. Sci. 189 2002 253
18. J. Nakamura, Y. Choi, and T. Fujitani Top. Catal. 22 2003 277
19. J.B. Wagner, P.L. Hansen, A.M. Molenbroek, H. Topsoe, B.S. Clausen, and S. Helveg J. Phys. Chem. B 107 2003 7753
20. T.H. Fleisch, and R.L. Mieville J. Catal. 90 1984 165
21. J.K.W. Frese J. Electrochem. Soc. 138 1991 3338
22. M. Le, M. Ren, Z. Zhang, P.T. Sprunger, R.L. Kurtz, and J.C. Flake J. Electrochem. Soc. 158 2011 E45
23. J. Flake, Louisiana State University 2011 (Personal communication).
24. L.V. Koplitz, O. Dulub, and U. Diebold J. Phys. Chem. B 107 2003 10583
25. S.V. Didziulis, K.D. Butcher, S.L. Cohen, and E.I. Solomon J. Am. Chem. Soc. 111 1989 7110
26. K.H. Ernst, A. Ludviksson, R. Zhang, J. Yoshihara, and C.T. Campbell Phys. Rev. B 47 1993 13782
27. J. Yoshihara, J.M. Campbell, and C.T. Campbell Surf. Sci. 406 1998 235
28. J. Yoshihara, S.C. Parker, and C.T. Campbell Surf. Sci. 439 1999 153
29. O. Dulub, L.A. Boatner, and U. Diebold Surf. Sci. 504 2002 271
30. G. Kresse, O. Dulub, and U. Diebold Phys. Rev. B 68 2003 245409
31. A. Beltrán, J. Andrés, M. Calatayud, and J.B.L. Martins Chem. Phys. Lett. 338 2001 224
32. J. Hu, W.-P. Guo, X.-R. Shi, B.-R. Li, and J. Wang J. Phys. Chem. C 113 2009 7227
33. A.C.T. van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard J. Phys. Chem. A 105 2001 9396
34. D. Raymand, A.C.T. van Duin, D. Spångberg, W.A.G. III, and K. Hermansson Surf. Sci. 604 2010 741
35. D. Raymand, A.C.T. van Duin, W.A.G. III, K. Hermansson, and D. Spångberg J. Phys. Chem. C 115 2011 8573
36. A.C.T. van Duin, V.S. Bryantsev, M.S. Diallo, W.A. Goddard, O. Rahaman, D.J. Doren, D. Raymand, and K. Hermansson J. Phys. Chem. A 114 2010 9507
37. J. Yu, S.B. Sinnott, and S.R. Phillpot Phys. Rev. B 75 2007 085311
38. T.-R. Shan, B.D. Devine, T.W. Kemper, S.B. Sinnott, and S.R. Phillpot Phys. Rev. B 81 2010 125328
39. B. Devine, T.-R. Shan, Y.-T. Cheng, A.J.H. McGaughey, M. Lee, S.R. Phillpot, and S.B. Sinnott Phys. Rev. B 84 2011 125308
40. T.-R. Shan, B.D. Devine, S.R. Phillpot, and S.B. Sinnott Phys. Rev. B 83 2011 115327
41. J. Tersoff Phys. Rev. B 37 1988 6991
42. A. Yasukawa JSEM Int. J. Ser. A 39 1996 313
43. F.H. Stritz, and J.W. Mintmire Phys. Rev. B 50 1994 2003 11996
44. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
45. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais Phys. Rev. B 46 1992 6671
46. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
47. P. Erhart, N. Juslin, O. Goy, K. Nordlund, R. Müller, and K. Albe J. Phys. Condens. Matter 18 2006 6585
48. D. Raymand, A.C.T. van Duin, M. Baudin, and K. Hernabsson Surf. Sci. 602 2008 1020
49. B. Meyer, and D. Marx Phys. Rev. B 67 2003 035403
50. U. Diebold, L.V. Koplitz, and O. Dulub Appl. Surf. Sci. 237 2004 336
51. W.R. Weinan, and E. Vanden-Eijnden Phys. Rev. B 66 2002 052301
52. H. Jonsson, G. Mills, and K.W. Jacobsen B.J. Berne, G. Ciccotti, D.F. Coker, Classical and Quantum Dynamics in Condensed Phase Simulations 1998 World Scientific 385
53. G. Henkelman, and H. Jonsson J. Chem. Phys. 111 1999 7010
54. H.-J. Ernst, F. Fabre, and J. Lapujoulade Phys. Rev. B 46 1992 1929
55. M. Breeman, and D.O. Boerma Surf. Sci. Rep. 269-270 1992 224
56. L. Hansen, P. Stoltze, K.W. Jacobsen, and J.K. Norskov Phys. Rev. B 44 1991 6523
57. C.L. Liu, J.M. Cohen, J.B. Adams, and A.F. Voter Surf. Sci. 253 1991 334
58. C. Lee, G.T. Barkema, M. Breeman, A. Pasquarello, and R. Car Surf. Sci. 306 1994 L575
59. G.A. Evangelakis, and N.I. Papanicolaou Surf. Sci. 347 1996 376
60. T.B. Bateman J. Appl. Phys. 33 1962 3309
61. J. Albertsson, S.C. Abrahams, and A. Kvick J. Chem. Phys. 109 1989 8430
62. S. Desgreniers Phys. Rev. B 58 1998 14102