Systematic DFT–GGA study of hydrogen adsorption on transition metals

Russian Journal of Physical Chemistry A

Volumn 85, Issue 13, 2011, Pages 2373-2379

  Vasic D ^a   Ristanovic Z ^b   Pasti I ^a   Mentus, S ^a,c  

^a UNIVERSITY OF BELGRADE   (Serbia)

^b UTRECHT UNIVERSITY   (Netherlands)

^c SERBIAN ACADEMY OF SCIENCES AND ARTS   (Serbia)

Author keywords

Hydrogen adsorption; Transition metals

Indexed keywords

TRANSITION METALS;

COMPUTATIONAL STUDIES; DISSOCIATIVE ADSORPTION; FACE CENTERED CUBIC LATTICE; HOLLOW SITES; HYDROGEN ADSORPTION; PREFERENTIAL ADSORPTION; SHORT BRIDGES; SURFACE HYDROGEN;

GAS ADSORPTION;

EID: 84875734344     PISSN: 00360244     EISSN: None     Source Type: Journal    
DOI: 10.1134/S0036024411130334     Document Type: Article

References (40)

1. N. M. Markovic and P. N. Ross, Surf. Sci. Rep. 45, 117 (2002).
2. J. Greeley and M. Mavrikakis, J. Phys. Chem. B 109, 3460 (2005).
3. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Giron-coli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smo-Smo-gunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter. 21, 395502 (2009). gunov,
4. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
5. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
6. J. P. Perdev, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
7. N. Marzari, D. Vanderbilt, A. de Vita, and M. C. Payne, Phys. Rev. Lett. 82, 3296 (1999).
8. L. Bengtsson, Phys. Rev. B 59, 12303 (1999).
9. R. A. Olsen, G. J. Kroes, and E. J. Baerends, J. Chem. Phys. 111, 11155 (1999).
10. W. P. Krekelberg, J. Greeley, and M. Mavrikakis, J. Phys. Chem. B 108, 987 (2004).
11. O. M. Løvvdik and R. A. Olsen, J. Chem. Phys. 118, 3268 (2003).
12. X.-L. Zhou, J. M. White, and B. E. Koel, Surf. Sci. 218, 201 (1989).
13. A. Roudgar and A. Groβ, J. Electroanal. Chem. 548, 121 (2003).
14. K. Nobuhara, H. Nakanishi, H. Kasai, and A. Okiji, J. Appl. Phys. 88, 6897 (2000).
15. J. R. Engstrom, W. Tsai, and W. H. Weinberg, J. Chem. Phys. 87, 3104 (1987).
16. J. K. Nørskov, T. Bligaard, A. Logadottir, J. R. Kitchin, J. G. Chen, S. Pandelov, and U. Stimming, J. Electrochem. Soc. 152, J23 (2005).
17. G. W. Watson, R. P. K. Wells, D. J. Willock, and G. J. Hutchings, J. Phys. Chem. B 105, 4889 (2001).
18. K. Christmann, R. J. Behm, G. Ertl, M. A. van Hove, and W. H. Weinberg, J. Chem. Phys. 70, 4168 (1979).
19. H. Conrad, G. Ertl, and E. E. Latta, Surf. Sci. 41, 435 (1974).
20. V. Pallassana, M. Neurock, L. B. Hansen, B. Hammer, and J. K. Nørskov, Phys. Rev. B 60, 6146 (1999).
21. P. Samson, A. Nesbitt, B. E. Koel, and A. Hodgson, J. Chem. Phys. 109, 3255 (1998).
22. B. Poelsema, G. Mechtersheimer, and G. Comsa, Surf. Sci. 111, 519 (1981).
23. P. R. Norton, J. A. Davies, and T. E. Jackman, Surf. Sci. 121, 103 (1982); B. J. J. Koeleman et al., Nucl. Instrum. Methods Phys. Res. 218, 225 (1983); S. C. Gebhard and B. E. Koel, J. Phys. Chem. 96, 7056 (1992); K. Umezawa et al., Surf. Sci. 387, 320 (1997).
24. R. W. McCabe and L. D. Schmidt, Surf. Sci. 65, 189 (1977)
25. J. T. Yates, P. A. Thiel, and W. H. Weinberg, Surf. Sci. 84, 427 (1979).
26. M. Mavrikakis, J. Rempel, J. Greeley, L. B. Hansen, and J. K. Nørskov, J. Chem. Phys. 117, 6737 (2002).
27. S. Wilke, V. Natoli, and M. H. Cohen, J. Chem. Phys. 112, 9986 (2000).
28. B. Hammer and J. K. Nørskov, in Chemisorption and Reactivity on Supported Clusters and Thin Films, Ed. by R. M. Lambert and G. Pacchioni (Kluwer, Netherlands, 1997), pp. 285–351.
29. B. Hammer and J. K. Nørskov, Surf. Sci. 343, 211 (1995)
30. A. Ruban, B. Hammer, P. Stoltze, H. L. Skriver, and J. K. Nørskov, J. Mol. Catal. A: Chem. 115, 421 (1997).
31. M. Aryanpour, V. Venkatasubramanian, and H. Pitsch, “Ab-Initio Study of Hydrogen Absorption and Evolution on Pt(100) Surface” (2008, Unpublished), Catalysis Database, http://203.199.213.48/1180/
32. W. T. Lee, L. Ford, P. Blowers, H. L. Nigg, and R. I. Mase, Surf. Sci. 416, 141 (1998).
33. M. Minca, S. Penner, T. Loerting, A. Menzel, E. Bertel, R. Zucca, and J. Redinger, Top. Catal. 46, 161 (2000).
34. D. C. Ford, Y. Xu, and M. Mavrikakis, Surf. Sci. 587, 159 (2005).
35. J. Fearon and G. W. Watson, J. Mater. Chem. 16, 1989 (2006).
36. N. Garcia-Araez, V. Climent, and J. M. Feliu, J. Electroanal. Chem. (in press).
37. G. S. Karlberg, T. F. Jaramillo, E. Skülason, J. Rossmeisl, T. Bligaard, and J. K. Nørskov, Phys. Rev. Lett. 99, 126101 (2007).
38. P. Kowalczyk, S. Savard, and A. Lasia, J. Electroanal. Chem. 574, 41 (2004).
39. B. Penneman, K. Osters, and K. Wandelt, Surf. Sci. 249, 35 (1991).
40. N. E. Singh-Miller and N. Marzari, Phys. Rev. B 80, 235407 (2009).