11 An Evaluation of Density Functional Theory for CO Adsorption on Pt(111)
209
CO at top site is more remarkable than that for CO at fcc site. Therefore, CO would
more favor to adsorb at top site in those functionals which can give better CO S-T
excitation energy. Although the opposite trend can be found for the π -attraction, the
overall effect also supports CO favoring to adsorb at top site.
Acknowledgements Financial assistance from National Science Council, Taiwan is gratefully
acknowledged. We are also grateful to the National Center for High-performance Computing,
Hsinchu, Taiwan for computer time and facilities.
References
1. Dry ME (2002) Catal Today 71:227
2. Somorjai GA (1994) Introduction to surface chemistry and catalysis. Wiley, New York
3. Abild-Pedersen F, Andersson MP (2007) Surf Sci 601:1747
4. Bagus P, Nelin C, Bauschlicher C (1983) Phys Rev B 28:5423
5. Delbecq F (1997) Surf Sci 389:L1131
6. Dimakis N, Cowan M, Hanson G, Smotkin ES (2009) J Phys Chem C 113:18730
7. Doll K (2004) Surf Sci 573:464
8. Ertl G, Neumann M, Streit KM (1977) Surf Sci 64:393
9. Feibelman PJ, Hammer B, Nørskov JK, Wagner F, Scheffler M, Stumpf R, Watwe R, Dumesic
J (2001) J Phys Chem B 105:4018
10. Föhlisch A, Nyberg M, Bennich P, Triguero L, Hasselström J, Karis O, Pettersson LGM,
Nilsson A (2000) J Chem Phys 112:1946
11. Föhlisch A, Nyberg M, Hasselström J, Karis O, Pettersson LG, Nilsson A (2000) Phys Rev
Lett 85:3309
12. Froitzheim H, Hopster H, Ibach H, Lehwald S (1977) Appl Phys 13:147
13. German ED, Sheintuch M (2008) J Phys Chem C 112:14377
14. Gil A, Clotea A, Ricart JM, Kresse G, García-Hernández M, Rösch N, Sautet P (2003) Surf
Sci 530:71
15. Giuffrida S, Barone G, Duca D (2009) J Chem Inf Model 49:1223
16. Grinberg I, Yourdshahyan Y, Rappe AM (2002) J Chem Phys 117:2264
17. Heyden BE, Bradshaw AM (1983) Surf Sci 125:787
18. Hopster H, Ibach H (1978) Surf Sci 77:109
19. Hu Q-M, Reuter K, Scheffler M (2007) Phys Rev Lett 98:1
20. Huang Y-W, Lee S-L (2010) Chem Phys Lett 492:98
21. Jennison D, Schultz P, Sears M (1996) Phys Rev Lett 77:4828
22. Kelemen SR, Fischer TE, Schwarz JA (1979) Surf Sci 81:440
23. Kresse G, Gil A, Sautet P (2003) Phys Rev B 68:3
24. Liu W, Zhu YF, Lian JS, Jiang Q (2007) J Phys Chem C 111:1005
25. Lynch M, Hu P (2000) Surf Sci 458:1
26. Mason S, Grinberg I, Rappe A (2004) Phys Rev B 69:1
27. McCabe RW, Schmidt LD (1977) Surf Sci 65:189
28. Morikawa Y, Mortensen JJ, Hammer B, Nørskov JK (1997) Surf Sci 386:67
29. Norton PR, Goodale JW, Selkirk EB (1979) Surf Sci 83:189
30. Olsen RA, Philipsen PHT, Baerends EJ (2003) J Chem Phys 119:4522
31. Orita H, Itoh N, Inada Y (2004) Chem Phys Lett 384:271
32. Poelsema B, Palmer RL, Comsa G (1984) Surf Sci 136:1
33. Seebauer EG, Kong ACF, Schmidt LD (1986) Surf Sci 176:134
34. Steininger H, Lehwald S, Ibach H (1982) Surf Sci 123:264
35. Stroppa A, Termentzidis K, Paier J, Kresse G, Hafner J (2007) Phys Rev B 76:1
209
CO at top site is more remarkable than that for CO at fcc site. Therefore, CO would
more favor to adsorb at top site in those functionals which can give better CO S-T
excitation energy. Although the opposite trend can be found for the π -attraction, the
overall effect also supports CO favoring to adsorb at top site.
Acknowledgements Financial assistance from National Science Council, Taiwan is gratefully
acknowledged. We are also grateful to the National Center for High-performance Computing,
Hsinchu, Taiwan for computer time and facilities.
References
1. Dry ME (2002) Catal Today 71:227
2. Somorjai GA (1994) Introduction to surface chemistry and catalysis. Wiley, New York
3. Abild-Pedersen F, Andersson MP (2007) Surf Sci 601:1747
4. Bagus P, Nelin C, Bauschlicher C (1983) Phys Rev B 28:5423
5. Delbecq F (1997) Surf Sci 389:L1131
6. Dimakis N, Cowan M, Hanson G, Smotkin ES (2009) J Phys Chem C 113:18730
7. Doll K (2004) Surf Sci 573:464
8. Ertl G, Neumann M, Streit KM (1977) Surf Sci 64:393
9. Feibelman PJ, Hammer B, Nørskov JK, Wagner F, Scheffler M, Stumpf R, Watwe R, Dumesic
J (2001) J Phys Chem B 105:4018
10. Föhlisch A, Nyberg M, Bennich P, Triguero L, Hasselström J, Karis O, Pettersson LGM,
Nilsson A (2000) J Chem Phys 112:1946
11. Föhlisch A, Nyberg M, Hasselström J, Karis O, Pettersson LG, Nilsson A (2000) Phys Rev
Lett 85:3309
12. Froitzheim H, Hopster H, Ibach H, Lehwald S (1977) Appl Phys 13:147
13. German ED, Sheintuch M (2008) J Phys Chem C 112:14377
14. Gil A, Clotea A, Ricart JM, Kresse G, García-Hernández M, Rösch N, Sautet P (2003) Surf
Sci 530:71
15. Giuffrida S, Barone G, Duca D (2009) J Chem Inf Model 49:1223
16. Grinberg I, Yourdshahyan Y, Rappe AM (2002) J Chem Phys 117:2264
17. Heyden BE, Bradshaw AM (1983) Surf Sci 125:787
18. Hopster H, Ibach H (1978) Surf Sci 77:109
19. Hu Q-M, Reuter K, Scheffler M (2007) Phys Rev Lett 98:1
20. Huang Y-W, Lee S-L (2010) Chem Phys Lett 492:98
21. Jennison D, Schultz P, Sears M (1996) Phys Rev Lett 77:4828
22. Kelemen SR, Fischer TE, Schwarz JA (1979) Surf Sci 81:440
23. Kresse G, Gil A, Sautet P (2003) Phys Rev B 68:3
24. Liu W, Zhu YF, Lian JS, Jiang Q (2007) J Phys Chem C 111:1005
25. Lynch M, Hu P (2000) Surf Sci 458:1
26. Mason S, Grinberg I, Rappe A (2004) Phys Rev B 69:1
27. McCabe RW, Schmidt LD (1977) Surf Sci 65:189
28. Morikawa Y, Mortensen JJ, Hammer B, Nørskov JK (1997) Surf Sci 386:67
29. Norton PR, Goodale JW, Selkirk EB (1979) Surf Sci 83:189
30. Olsen RA, Philipsen PHT, Baerends EJ (2003) J Chem Phys 119:4522
31. Orita H, Itoh N, Inada Y (2004) Chem Phys Lett 384:271
32. Poelsema B, Palmer RL, Comsa G (1984) Surf Sci 136:1
33. Seebauer EG, Kong ACF, Schmidt LD (1986) Surf Sci 176:134
34. Steininger H, Lehwald S, Ibach H (1982) Surf Sci 123:264
35. Stroppa A, Termentzidis K, Paier J, Kresse G, Hafner J (2007) Phys Rev B 76:1