Ab initio simulation of 'liquid' water on a Pd surface

Journal of the Chemical Society - Faraday Transactions

Volumn 94, Issue 21, 1998, Pages 3229-3235

  Klesing, Armin ^a   Labrenz, Detlef ^b   Van Santen, Rutger A ^c  

^a Solvay Pharmaceuticals GmbH   (Germany)

^b HEWLETT PACKARD ENTERPRISE   (United States)

^c EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748718719     PISSN: 09565000     EISSN: None     Source Type: Journal    
DOI: 10.1039/a805798b     Document Type: Article

References (41)

1. R. A. van Santen and J. W. Niemantsverdriet, Chemical Kinetics and Catalysis, Plenum Press, New York, 1995.
2. R. A. van Santen, Theoretical Heterogeneous Catalysis, World Scientific Lecture and Course Notes in Chemistry Vol. 5, World Scientific, Singapore, 1991.
3. (a) Dynamics of Surfaces and Reaction Kinetics in Heterogeneous Catalysis, ed. G. F. Froment and K. C. Waugh, Proceedings of the International Symposium, Antwerp, September 15-17, 1997, Elsevier, Amsterdam, 1997;
4. (b) M. Neurock, Proceedings of the International Symposium, ibid., pp. 3-34.
5. S. Yoshida, S. Sakaki and H. Kobayashi, Electronic Processes in Catalysis, A Quantum Chemical Approach to Catalysis, VCH, Weinheim, 1994.
6. T. Lankau, I. N. Cooper and K. Nagomy, Bunsentagung 1998 Münster, 21-23 Mai 1998, Poster 131, 132.
7. G. Estiu, S. A. Maluendes, E. A. Castro and A. J. Arvia, J. Phys. Chem., 1988, 92, 2512.
8. C. W. Bauschlicher, Jr., Chem. Phys. Lett., 1987, 142, 71.
9. M. W. Ribarsky, W. D. Luedtke and U. Landman, Phys. Rev. B, 1985, 32, 1430.
10. S. Holloway and K. H. Bennemann, Surf. Sci., 1980, 101, 327.
11. E. J. Meijer and M. Sprik, J. Chem. Phys., 1996, 105, 8684.
12. M. Sprik, J. Hutter and M. Parrinello, J. Chem. Phys., 1996, 105, 1142, and references therein.
13. K. Laasonen, M. Sprik, M. Parrinello and R. Car, J. Chem. Phys., 1993, 99, 9080.
14. G. Nagy, K. Heinzinger and E. Spohr, Faraday Discuss., 1992, 94, 307, and references therein.
15. G. Nagy and K. Heinzinger, J. Electroanal. Chem., 1992, 327, 25.
16. P. Bopp, G. Jancsó and K. Heinzinger, Chem. Phys. Lett., 1983, 98, 129.
17. W. L. Jorgensen, J. Chandrasekhar, J. Madura, R. W. Impey and M. L. Klein, J. Chem. Phys., 1983, 79, 926.
18. R. Car and M. Parrinello, Phys. Rev. Lett., 1985, 55, 2471.
19. J. M. Heras, G. Estiú and L. Viscido, Appl. Surf. Sci., 1997, 108, 455.
20. R. Brosseau, T. H. Ellis and H. Wang, Chem. Phys. Lett., 1991, 177, 118.
21. R. Brosseau, T. H. Ellis, M. Morin and H. Wang, J. Electron Spectrosc. Relat. Phenom., 1990, 54/55, 659.
22. J. W. He and P. R. Norton, Surf. Sci., 1990, 238, 95.
23. CPMD version 3.0 written by J. Hutter, Max-Planck-Institut für Festkörperforschung, Stuttgart 1997 (unpublished), with the help of the group for numerical intensive computations of IBM Research Laboratory Zürich and the Abteilung Parrinello of MPI Stuttgart.
24. N. Troullier and J. Martins, Phys. Rev. B, 1991, 43, 1993.
25. A. D. Becke, Phys. Rev. A., 1988, 38, 3098.
26. J. P. Perdew, Phys. Rev. B, 1986, 33, 8822.
27. DGauss 4.0, Oxford Molecular Group 1997.
28. A. D. Becke and K. E. Edgecombe, J. Chem. Phys., 1990, 92, 5397.
29. B. Silvi and A. Savin, Nature (London), 1994, 371, 683.
30. R. F. W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
31. E. Shustorovich, Surf. Sci. Rep., 1986, 6, 1.
32. W. Langel and M. Parrinello, J. Chem. Phys., 1995, 103, 3240.
33. K. Bange, T. E. Madey, J. K. Sass and E. M. Stuve, Surf. Sci., 1987, 183, 334.
34. D. L. Doering and T. E. Madey, Surf. Sci., 1982, 123, 305.
35. N. Bjerrum, Science, 1952, 115, 385.
36. E. Spohr and K. Heinzinger, Ber. Bunsen-Ges. Phys. Chem., 1988, 92, 1358.
37. T. Zambelli, J. Wintterlin, J. Trost and G. Ertl, Sdence, 1996, 273, 1688, and references therein.
38. M. W. Finnis, C. Kruse and U. Schönberger, Nanostruct. Mater., 1995, 6, 145.
39. P. W. Tasker, J. Chem. Soc., Faraday Trans., 1990, 86, 1311.
40. Xu Yin-Sheng and H. Xiao-Le, J. Mol. Catal., 1985, 33, 179.
41. A. Stirling, I. Gunji, A. Endou, Y. Oumi, M. Kubo and A. Miyamoto, J. Chem. Soc., Faraday Trans., 1997, 93, 1175.