Strong influence of coadsorbate interaction on CO desorption dynamics on Ru(0001) probed by ultrafast X-ray spectroscopy and ab initio simulations

Physical Review Letters

Volumn 114, Issue 15, 2015, Pages

  Xin, H ^a,b   Larue, J ^a   Oberg H ^c   Beye, M ^a,d   Dell'Angela, M ^e   Turner, J J ^a   Gladh, J ^c   Ng, M L ^a   Sellberg, J A ^a,c   Kaya, S ^a   Mercurio, G ^e   Hieke, F ^e   Nordlund, D ^f   Schlotter, W F ^a   Dakovski, G L ^a   Minitti, M P ^a   Fohlisch A ^d,g   Wolf, M ^h   Wurth, W ^e,i   Ogasawara, H ^f   Norskov J K ^a,b   Ostrom H ^c   Pettersson, L G M ^c   Nilsson, A ^a,c,f   Abild Pedersen, F ^a   more..

^a SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^b Stanford University   (United States)

^c ALBANOVA UNIVERSITY CENTER   (Sweden)

^d HAHN MEITNER INSTITUT   (Germany)

^e UNIVERSITY OF HAMBURG   (Germany)

^f SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^g UNIVERSITY OF POTSDAM   (Germany)

^h FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

ⁱ DESY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ELECTRONS; FREE ELECTRON LASERS; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; OXYGEN; PUMPING (LASER); X RAY SPECTROSCOPY;

AB INITIO MOLECULAR DYNAMICS SIMULATION; AB INITIO SIMULATIONS; CHARGE DENSITY DISTRIBUTIONS; DESORPTION MECHANISM; POTENTIAL OF MEAN FORCE; PUMP-PROBE EXPERIMENTS; SOFT-X-RAY FREE-ELECTRON-LASER; VALENCE ELECTRONIC STRUCTURE;

DESORPTION;

EID: 84929590594     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.114.156101     Document Type: Article

References (43)

1. G. Ertl, Reactions at Solid Surfaces, 2nd ed. (Wiley, Hoboken, NJ, 2009).
2. R.D. Muino and H.F. Busnengo, Dynamics of Gas-Surface Interactions: Atomic-level Understanding of Scattering Processes at Surfaces 2013 (Springer, New York, 2013).
3. A. Nilsson, L.G.M. Pettersson, and J.K. Nørskov, Chemical Bonding at Surfaces and Interfaces (Elsevier, Amsterdam; Oxford, 2008), http://site.ebrary.com/id/10190879.
4. D.J. Doren and J.C. Tully, Langmuir 4, 256 (1988). LANGD5 0743-7463 10.1021/la00080a004
5. D.J. Doren and J.C. Tully, J. Chem. Phys. 94, 8428 (1991). JCPSA6 0021-9606 10.1063/1.460076
6. M. Bowker, J. Phys. Condens. Matter 22, 263002 (2010). JCOMEL 0953-8984 10.1088/0953-8984/22/26/263002
7. J.B. Taylor and I. Langmuir, Phys. Rev. 44, 423 (1933). PHRVAO 0031-899X 10.1103/PhysRev.44.423
8. M. Bowker, Langmuir 7, 2534 (1991). LANGD5 0743-7463 10.1021/la00059a023
9. M. Dell'Angela, Science 339, 1302 (2013). SCIEAS 0036-8075 10.1126/science.1231711
10. M. Beye, Phys. Rev. Lett. 110, 186101 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.186101
11. N.D. Lang, S. Holloway, and J.K. Nørskov, Surf. Sci. 150, 24 (1985). SUSCAS 0039-6028 10.1016/0039-6028(85)90208-0
12. F.M. Hoffmann, M.D. Weisel, and C.H.F. Peden, Surf. Sci. 253, 59 (1991). SUSCAS 0039-6028 10.1016/0039-6028(91)90581-C
13. H. Pfnür, P. Feulner, and D. Menzel, J. Chem. Phys. 79, 4613 (1983). JCPSA6 0021-9606 10.1063/1.446378
14. W.F. Schlotter, Rev. Sci. Instrum. 83, 043107 (2012). RSINAK 0034-6748 10.1063/1.3698294
15. A. Föhlisch, W. Wurth, M. Stichler, C. Keller, and A. Nilsson, J. Chem. Phys. 121, 4848 (2004). JCPSA6 0021-9606 10.1063/1.1778380
16. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevLett.114.156101 for experimental and computational details, which includes Refs. [17-25].
17. B. Narloch, G. Held, and D. Menzel, Surf. Sci. 317, 131 (1994). SUSCAS 0039-6028 10.1016/0039-6028(94)90260-7
18. T. Katayama, J. Electron Spectrosc. Relat. Phenom. 187, 9 (2013). JESRAW 0368-2048 10.1016/j.elspec.2013.03.006
19. C. Gahl, Nat. Photonics 2, 165 (2008). NPAHBY 1749-4885 10.1038/nphoton.2007.298
20. M. Beye, Appl. Phys. Lett. 100, 121108 (2012). APPLAB 0003-6951 10.1063/1.3695164
21. J. Enkovaara, J. Phys. Condens. Matter 22, 253202 (2010). JCOMEL 0953-8984 10.1088/0953-8984/22/25/253202
22. H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976). PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
23. P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
24. M. Head-Gordon and J.C. Tully, J. Chem. Phys. 103, 10137 (1995). JCPSA6 0021-9606 10.1063/1.469915
25. Z. Lin, L.V. Zhigilei, and V. Celli, Phys. Lett. B 77, 075133 (2008). PYLBAJ 0370-2693
26. J. Gladh, T. Hansson, and H. Öström, Surf. Sci. 615, 65 (2013). SUSCAS 0039-6028 10.1016/j.susc.2013.05.002
27. M. Bonn, C. Hess, S. Funk, J.H. Miners, B.N.J. Persson, M. Wolf, and G. Ertl, Phys. Rev. Lett. 84, 4653 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.84.4653
28. S. Funk, M. Bonn, D.N. Denzler, C. Hess, M. Wolf, and G. Ertl, J. Chem. Phys. 112, 9888 (2000). JCPSA6 0021-9606 10.1063/1.481626
29. H. Öberg, J. Gladh, H. Ogasawara, A. Nilsson, L.G.M. Pettersson, and H. Öström (to be published).
30. M. Bonn, S. Funk, C. Hess, D.N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, and G. Ertl, Science 285, 1042 (1999). SCIEAS 0036-8075 10.1126/science.285.5430.1042
31. H.-J. Freund, G. Meijer, M. Scheffler, R. Schlögl, and M. Wolf, Angew. Chem., Int. Ed. Engl. 50, 10064 (2011). ACIEAY 0570-0833 10.1002/anie.201101378
32. S.I. Anisimov and B. Rethfeld, in Nonresonant Laser-Matter Interaction (NLMI-9), edited by V.I. Konov and M.N. Libenson (SPIE, St. Petersburg, Russia, 1997), Vol. 3093, pp. 192-203, http://link.aip.org/link/?PSI/3093/192/1.
33. M. Brandbyge, P. Hedegård, T.F. Heinz, J.A. Misewich, and D.M. Newns, Phys. Rev. B 52, 6042 (1995). PRBMDO 0163-1829 10.1103/PhysRevB.52.6042
34. M. Lisowski, P.A. Loukakos, U. Bovensiepen, J. Stähler, C. Gahl, and M. Wolf, Appl. Phys. A 78, 165 (2004). APAMFC 0947-8396 10.1007/s00339-003-2301-7
35. H. Öström, Science 347, 978 (2015). SCIEAS 0036-8075 10.1126/science.1261747
36. J. Wellendorff, K.T. Lundgaard, A. Møgelhøj, V. Petzold, D.D. Landis, J.K. Nørskov, T. Bligaard, and K.W. Jacobsen, Phys. Rev. B 85, 235149 (2012). PRBMDO 1098-0121 10.1103/PhysRevB.85.235149
37. M. Baer, Theory of Chemical Reaction Dynamics (CRC Press, London, 1985), Vol. 3.
38. A. Föhlisch, M. Nyberg, J. Hasselström, O. Karis, L.G.M. Pettersson, and A. Nilsson, Phys. Rev. Lett. 85, 3309 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.85.3309
39. L.G.M. Pettersson and A. Nilsson, Top. Catal. 57, 2 (2014). TOCAFI 1022-5528 10.1007/s11244-013-0157-4
40. C. Stampfl and M. Scheffler, Phys. Rev. B 65, 155417 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.65.155417
41. K. Kostov, H. Rauscher, and D. Menzel, Surf. Sci. 278, 62 (1992). SUSCAS 0039-6028 10.1016/0039-6028(92)90584-S
42. A. Föhlisch, M. Nyberg, P. Bennich, L. Triguero, J. Hasselström, O. Karis, L.G.M. Pettersson, and A. Nilsson, J. Chem. Phys. 112, 1946 (2000). JCPSA6 0021-9606 10.1063/1.480773
43. P.S. Bagus, K. Hermann, and C.W. Bauschlicher, Jr., J. Chem. Phys. 80, 4378 (1984). JCPSA6 0021-9606 10.1063/1.447215