Comparative theoretical study of H2 eley-rideal recombination dynamics on W(100) and W(110)

Journal of Physical Chemistry C

Volumn 118, Issue 22, 2014, Pages 11704-11710

  Petuya R ^a,b   Crespos, C ^a,b   Quintas Sanchez, E ^a,b,c   Larregaray P ^a,b  

^a UNIVERSITÉ DE BORDEAUX   (France)

^b CNRS   (France)

^c Instituto Superior de Tecnologias y Ciencias Aplicadas InSTEC   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; MOLECULES; POTENTIAL ENERGY; QUANTUM CHEMISTRY; REACTION KINETICS;

CRYSTALLOGRAPHIC ANISOTROPY; CRYSTALLOGRAPHIC PLANE; ENERGY DISTRIBUTIONS; QUASICLASSICAL MOLECULAR DYNAMICS; REACTION CROSS-SECTIONS; RECOMBINATION DYNAMICS; VIBRATIONAL DISTRIBUTION; VIBRATIONAL ENERGIES;

TUNGSTEN;

EID: 84901989771     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp501679n     Document Type: Article

References (73)

1. Greenberg, J. M. Cosmic Dust and Our Origins Surf. Sci. 2002, 500, 793-822
2. Molina, M. J.; Molina, L. T.; Golden, D. M. Environmental Chemistry (Gas and Gas-Solid Interactions): The Role of Physical Chemistry J. Phys. Chem. 1996, 100, 12888-12896 (Pubitemid 126821034)
3. Winnewisser, G.; Herbst, E. Interstellar Molecules Rep. Prog. Phys. 1993, 56, 1209-1273
4. Mathis, J. S. Observations and Theories of Interstellar Dust Rep. Prog. Phys. 1993, 56, 605-652
5. Somorjai, G. A. Introduction to Surface Chemistry and Catalysis; Wiley: New York, 1994.
6. Honkala, K.; Hellman, A.; Remediakis, I.; Logadottir, A.; Carlsson, A.; Dahl, S.; Christensen, C.; Norskov, J. Ammonia Synthesis from First-Principles Calculations Science 2005, 307, 555-558 (Pubitemid 40165675)
7. Rayment, T.; Schlögl, R.; Thomas, J. M.; Ertl, G. Structure of the Ammonia Synthesis Catalyst Nature 1985, 315, 311-313
8. Federici, G. Key ITER Plasma Edge and Plasma-Material Interaction Issues J. Nucl. Mater. 2003, 313, 11-22
9. Kleyn, A. W.; Cardozo, N. J. L.; Samm, U. Plasma-Surface Interaction in the Context of ITER Phys. Chem. Chem. Phys. 2006, 8, 1761-1774
10. Rettner, C. T. Dynamics of the Direct Reaction of Hydrogen Atoms Adsorbed on Cu(111) with Hydrogen Atoms Incident from the Gas Phase Phys. Rev. Lett. 1992, 69, 383-386
11. Rettner, C. T. Reaction of an H-Atom Beam with Cl/Au(111): Dynamics of Concurrent Eley-Rideal and Langmuir-Hinshelwood Mechanisms J. Chem. Phys. 1994, 101, 1529-1546
12. Rettner, C. T.; Auerbach, D. J. Dynamics of the Eley-Rideal Reaction of D Atoms with H Atoms Adsorbed on Cu(111): Vibrational and Rotational State Distributions of the HD Product Phys. Rev. Lett. 1995, 74, 4551-4554
13. Kratzer, P.; Brenig, W. Highly Excited Molecules from Eley-Rideal Reactions Surf. Sci. 1991, 254, 275-280 (Pubitemid 21709360)
14. Jackson, B.; Persson, M. Vibrational Excitation in Recombinative Desorption of Hydrogen on Metal Surfaces: Eley-Rideal Mechanism Surf. Sci. 1991, 269, 195-200
15. Jackson, B.; Persson, M. A Quantum Mechanical Study of Recombinative Desorption of Atomic Hydrogen on a Metal Surface J. Chem. Phys. 1992, 96, 2378-2387
16. Shin, H. K. Vibrationally Excited Molecules from the Reaction of H Atoms and Chemisorbed H Atoms on a Metal Surface Chem. Phys. Lett. 1995, 244, 235-244
17. Persson, M.; Jackson, B. Isotope Effects in the Eley-Rideal Dynamics of the Recombinative Desorption of Hydrogen on a Metal Surface Chem. Phys. Lett. 1995, 237, 468-473
18. Caratzoulas, S.; Jackson, B.; Persson, M. Eley-Rideal and Hot-Atom Reaction Dynamics of H(g) with H Adsorbed on Cu(111) J. Chem. Phys. 1997, 107, 6420-6431 (Pubitemid 127576460)
19. Shalashilin, D. V.; Jackson, B.; Persson, M. Eley-Rideal and Hot-Atom Dynamics of HD Formation by H(D) Incident from the Gas Phase on D(H)-Covered Cu(111) Faraday Discuss. 1998, 110, 287-300 (Pubitemid 128532328)
20. Shalashilin, D. V.; Jackson, B.; Persson, M. Eley-Rideal and Hot-Atom Reactions of H(D) Atoms with D(H)-Covered Cu(111) Surfaces: Quasiclassical Studies J. Chem. Phys. 1999, 110, 11038-11046
21. Kalyanaraman, C.; Lemoine, D.; Jackson, B. Eley-Rideal and Hot-Atom Reactions Between Hydrogen Atoms on Metals: Quantum Mechanical Studies Phys. Chem. Chem. Phys. 1999, 1, 1351-1358
22. Jackson, B.; Lemoine, D. Eley-Rideal Reactions between H Atoms on Metal and Graphite Surfaces: The Variation of Reactivity with Substrate J. Chem. Phys. 2001, 114, 474-482 (Pubitemid 32088404)
23. Guvenc, Z. B.; Sha, X.; Jackson, B. Eley-Rideal and Hot Atom Reactions between Hydrogen Atoms on Ni(100): Electronic Structure and Quasiclassical Studies J. Chem. Phys. 2001, 115, 9018-9027 (Pubitemid 33102911)
24. Lemoine, D.; Quattrucci, J. D.; Jackson, B. Efficient Eley-Rideal Reactions of H Atoms with Single Cl Adsorbates on Au(111) Phys. Rev. Lett. 2002, 89, 268302
25. Jackson, B.; Sha, X.; Guvenc, Z. B. Kinetic model for Eley-Rideal and Hot Atom Reactions between H Atoms on Metal Surfaces J. Chem. Phys. 2002, 116, 2599-2608 (Pubitemid 34170735)
26. Guvenc, Z. B.; Sha, X.; Jackson, B. The Effects of Lattice Motion on Eley-Rideal and Hot Atom Reactions: Quasiclassical Studies of Hydrogen Recombination on Ni(100) J. Phys. Chem. B 2002, 106, 8342-8348 (Pubitemid 35382941)
27. Quattrucci, J. G.; Jackson, B.; Lemoine, D. Eley-Rideal Reactions of H Atoms with Cl Adsorbed on Au(111): Quantum and Quasiclassical Studies J. Chem. Phys. 2003, 118, 2357-2365
28. Martinazzo, R.; Assoni, S.; Marinoni, G.; Tantardini, G. F. Hot-Atom versus Eley-Rideal Dynamics in Hydrogen Recombination on Ni(100). I. The Single-Adsorbate Case J. Chem. Phys. 2004, 120, 8761-8771
29. Lanzani, G.; Martinazzo, R.; Materzanini, G.; Pino, I.; Tantardini, G. F. Chemistry at Surfaces: from Ab Initio Structures to Quantum Dynamics Theor. Chem. Acc. 2007, 117, 805-825
30. Rutigliano, M.; Cacciatore, M. Eley-Rideal Recombination of Hydrogen Atoms on a Tungsten Surface Phys. Chem. Chem. Phys. 2011, 13, 7475-7484
31. - production by surface interaction of the plasma generated in "Camembert III" reactor via distributed electron cyclotron resonance at 2.45 GHz Rev. Sci. Instrum. 2008, 79, 02A505
32. - Ions by Surface Mechanisms in Cs-free Multi-dipolar Microwave Plasma AIP Conf. Proc. 2009, 74, 1097-2008
33. Kammler, T.; Wehner, S.; Küppers, J. The Role of Sticking and Reaction Probabilities in Hot-Atom Mediated Abstraction Reactions of D on Metal Surfaces by Gaseous H Atoms J. Chem. Phys. 1998, 109, 4071-4077 (Pubitemid 128678617)
34. Kammler, T.; Kolovos-Vellianitis, D.; Küppers, J. A Hot-Atom Reaction Kinetic Model for H Abstraction from Solid Surfaces Surf. Sci. 2000, 460, 91-100
35. Kim, J. Y.; Lee, J. Kinetics, Mechanism, and Dynamics of the Gas-Phase H(D) Atom Reaction with Adsorbed D(H) Atom on Pt(111) J. Chem. Phys. 2000, 113, 2856-2865
36. Harris, J.; Kasemo, B. On Precursor Mechanisms for Surface Reactions Surf. Sci. 1981, 105, L281-L287
37. Eley, D. D.; Rideal, E. K. Parahydrogen Conversion on Tungsten Nature 1940, 146, 401-402
38. Eley, D. D. The Interchange of Hydrogen in the Adsorbed Film on Tungsten Proc. R. Soc. London A 1941, 178, 452-464
39. Eley, D. D.; Rideal, E. K. The Catalysis of the Parahydrogen Conversion by Tungsten Proc. R. Soc. London A 1941, 178, 429-451
40. Hall, R. I.; Cadez, I.; Landau, M.; Pichou, F.; Shermann, C. Vibrational Excitation of Hydrogen via Recombinative Desorption of Atomic Hydrogen Gas on a Metal Surface Phys. Rev. Lett. 1988, 60, 337-340
41. Eenshuistra, P. J.; Bonnie, J. H. M.; ans Hopman, J. L. H. J. Observationof Exceptionally High Vibrational Excitation of Hydrogen Molecules Formed by Wall Recombination Phys. Rev. Lett. 1988, 60, 341-344
42. Markelj, S.; Cadez, I. Production of Vibrationally Excited Hydrogen Molecules by Atom Recombination on Cu W Materials J. Chem. Phys. 2011, 134, 124707
43. Barnes, M. R.; Willis, R. F. Hydrogen-Adsoprtion-Induced Reconstruction of Tungsten (100): Observation of Surface Vibrational Modes Phys. Rev. Lett. 1978, 41, 1729-1733
44. 2 on W(100) Phys. Rev. B 1996, 53, 1667-1674
45. 2 Chemisorption on W(100) and W(110) Surfaces J. Phys. Chem. C 2008, 112, 5579-5588
46. Kammler, T.; Lee, J.; Küppers, J. A Kinetic Study of the Interaction of Gaseous H(D) Atoms with D(H) Adsorbed on Ni(100) Surfaces J. Chem. Phys. 1997, 106, 7362-7371 (Pubitemid 127616947)
47. Wehner, S.; Küppers, J. Abstraction of D Adsorbed on Pt(111) Surfaces with Gaseous H Atoms J. Chem. Phys. 1998, 108, 3353-3359 (Pubitemid 128592633)
48. Kammler, T.; Küppers, J. Interaction of H Atoms with Cu(111) Surfaces: Adsorption, Absorption and Abstraction J. Chem. Phys. 1999, 111, 8115-8123 (Pubitemid 129579638)
49. Kolovos-Vellianitis, D.; Kammler, T.; Küppers, J. Interaction of Gaseous H atoms with Cu(100) Surfaces: Adsorption, Absorption, and Abstraction Surf. Sci. 2000, 454-456, 316
50. Wehner, S.; Küppers, J. Abstraction of H Adsorbed on Pt(111) Surfaces with Gaseous D Atoms: Isotope and Flux Effects Surf. Sci. 1998, 411, 46-53 (Pubitemid 128431140)
51. Zecho, T.; Brandner, B.; Küppers, J. Abstraction of D Adsorbed on Pt(100) Surfaces by Gaseous H Atoms: Effect of Surface Heterogeneity Surf. Sci. Lett. 1998, 418, L26-L30
52. Quintas-Sánchez, E.; Larrégaray, P.; Crespos, C.; Martin-Gondre, L.; Rubayo-Soneira, J.; Rayez, J.-C. Dynamical Reaction Pathways in Eley-Rideal Recombination of Nitrogen from W(100) J. Chem. Phys. 2012, 137, 064709
53. 2 Eley-Rideal Recombination on W(100) J. Chem. Phys. 2013, 138, 024706
54. Nienhaus, H. Electronic Exitations by Chemical Reactions on Metal Surfaces Surf. Sci. Rep. 2002, 45, 1-78 (Pubitemid 33147091)
55. Martin-Gondre, L.; Crespos, C.; Larrégaray, P.; Rayez, J.-C.; van Ootegem, B.; Conte, D. Is the LEPS Potential Accurate Enough to Investigate the Dissociation of Diatomic Molecules on Surfaces? Chem. Phys. Lett. 2009, 471, 136-142
56. Martin-Gondre, L.; Crespos, C.; Larrégaray, P.; Rayez, J.-C.; Conte, D.; van Ootegem, B. Detailed Description of the Flexible Periodic London-Eyring-Polanyi- Sato Potential Energy Function Chem. Phys. 2010, 367, 136-147
57. 2 Scattering onto W(100,110) Durfaces: A Stringent Test for the Recently Developed Flexible Periodic London-Eyring-Polanyi-Sato Potential Energy Surface J. Chem. Phys. 2010, 132, 204501
58. Busnengo, H. F.; Salin, A.; Dong, W. Representation of the 6D Potential Energy Surface for a Diatomic Molecule near a Solid Surface J. Chem. Phys. 2000, 112, 7641-7651
59. 2 + Cu (100) J. Chem. Phys. 2002, 116, 3841-3857
60. 2 on the Ni(111), (100), and (110) substrate Phys. Rev. B 2000, 62, 8295-8305 (Pubitemid 32336191)
61. Adelman, S. A. Generalized Langevin Theory for Manybody Problems in Chemical Dynamics: General Formulation and the Equivalent Harmonic Chain Representation J. Chem. Phys. 1979, 71, 4471-4486
62. Tully, J. C. Dynamics of Gas-Surface Interactions: 3D Generalized Langevin Model Applied to fcc and bcc Surfaces J. Chem. Phys. 1980, 73, 1975-1985
63. Dohle, M.; Saalfrank, P.; Uzer, T. The Dissociation of Diatomic Molecules on Vibrating Surfaces: A Semiclassical Generalized Langevin Approach J. Chem. Phys. 1998, 108, 4226-4236 (Pubitemid 128584856)
64. Polanyi, J. C.; Wolf, R. J. Dynamics of Simple Gas-Surface Interaction. II. Rotationally Inelastic Collisions at Rigid and Moving Surfaces J. Chem. Phys. 1985, 82, 1555-1566
65. Busnengo, H. F.; Dong, W.; Salin, A. Trapping, Molecular Adsorption, and Precursors for Nonactivated Chemisorption Phys. Rev. Lett. 2004, 93, 236103
66. Ernst, H.-J.; Hulpke, E.; Toennies, J. P. Helium-Atom-Scattering Study of the Structure and Phonon Dynamics of the W(001) Surface between 200 and 1900 K Phys. Rev. B 1992, 46, 16081-17007
67. Titmuss, S.; Wander, A.; King, D. A. Reconstruction of Clean and Adsorbate-Covered Metal Surfaces Chem. Rev. 1996, 96, 1291-1306
68. Alnot, P.; Cassuto, A.; King, D. A. Adsorption and Desorption Kineticks with No Precursor Trapping: Hydrogen and Deuterium on W(100) Surf. Sci. 1989, 215, 29-46
69. Ho, W.; Willis, R. F.; Plummer, E. W. Obersvation of Nondipole Electron Impact Vibrational Excitations: H on W(100) Phys. Rev. Lett. 1978, 40, 1463-1466
70. Balden, M.; Lehwald, S.; Ibach, H.; Mills, D. L. Hydrogen Coverred W(110) Surface: A Hydrogen Liquid with a Propensity for One-Dimensional Order Phys. Rev. Lett. 1994, 73, 854-857 (Pubitemid 24976340)
71. Balden, M.; Lehwald, S.; Ibach, H. Substrate and Hydrogen Phonons of the Ordered p (2 × 1) and (2 × 2) Phase and the Anomalous (1 × 1) Phase of Hydrogen on W(110) Phys. Rev. B 1996, 53, 7479-7491
72. Jackson, B.; Persson, M. Effects of Isotopic Substitution on Eley-Rideal Reactions and Adsorbate-Mediated Trapping J. Chem. Phys. 1995, 103, 6257-6279
73. 2 on Pd Ru surface alloys Phys. Chem. Chem. Phys. 2013, 15, 14936-14940