Revisiting H/Pt(111) by a combined experimental study of the H-D exchange reaction and first-principles calculations

Science China Chemistry

Volumn 54, Issue 5, 2011, Pages 745-755

  Xu, Lingshun ^a   Ma, Yunsheng ^a   Zhang, Yulin ^a   Teng, Botao ^b   Jiang, Zhiquan ^a   Huang, Weixin ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b ZHEJIANG NORMAL UNIVERSITY   (China)

Author keywords

density functional theory calculations; diffusion; H D exchange reaction; Pt(111); repulsive interactions

Indexed keywords

ADSORPTION ENERGIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DESORPTION BEHAVIOR; DIFFUSION RATE; EXCHANGE REACTION; EXPERIMENTAL STUDIES; FACE-CENTERED CUBIC; FIRST-PRINCIPLES CALCULATION; H-D EXCHANGE; HIGH MOBILITY; HYDROGEN ATOMS; LATERAL INTERACTIONS; PT(111); REPULSIVE INTERACTIONS;

ACTIVATION ENERGY; ADSORPTION; CALCULATIONS; CHEMICAL REACTIONS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; DESORPTION; MONOLAYERS; PLATINUM;

REACTION RATES;

EID: 79958194496     PISSN: 16747291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-011-4242-x     Document Type: Article

References (44)

1. C.Z. Zheng C.K. Yeung M.M.T. Loy X.D. Xiao 2004 Step effects and coverage dependence of hydrogen atom diffusion on Pt(111) surfaces Phys Rev B 70 205402 10.1103/PhysRevB.70.205402 (Pubitemid 40157798)
2. C. Bǎdescu K. Jacobi Y. Wang K. Bedürftig G. Ertl P. Salo T. Ala-Nissila S.C. Ying 2003 Vibrational states of a H monolayer on the Pt(111) surface Phys Rev B 68 205401 10.1103/PhysRevB.68.205401
3. C. Bǎdescu P. Salo T. Ala-Nissila S.C. Ying K. Jacobi Y. Wang K. Bedürftig G. Ertl 2002 Energetics and vibrational states for hydrogen on Pt(111) Phys Rev Lett 88 136101 10.1103/PhysRevLett.88.136101
4. G.W. Watson R.P.K. Wells D.J. Willock G.J. Hutchings 2001 A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations J Phys Chem B 105 4889 4894 10.1021/jp002864c 1:CAS:528:DC%2BD3MXjtVGhsbo%3D (Pubitemid 35372651)
5. G. Källén G. Wahnström 2001 Quantum treatment of H adsorbed on a Pt(111) surface Phys Rev B 65 033406 10.1103/PhysRevB.65.033406
6. G. Papoian J.K. Norskov R. Hoffmann 2000 A comparative theoretical study of the hydrogen, methyl, and ethyl chemisorption on the Pt(111) surface J Am Chem Soc 122 4129 4144 10.1021/ja993483j 1:CAS:528:DC%2BD3cXitlegs7w%3D (Pubitemid 30304847)
7. K. Nobuhara H. Nakanishi H. Kasai A. Okiji 2000 Interactions of atomic hydrogen with Cu(111), Pt(111), and Pd(111) J Appl Phys 88 6897 6901 10.1063/1.1322067 1:CAS:528:DC%2BD3cXotFGqtLo%3D
8. R.A. Olsen G.J. Kroes E.J. Baerends 1999 Atomic and molecular hydrogen interacting with Pt(111) J Chem Phys 111 11155 11163 10.1063/1.480473 1:CAS:528:DyaK1MXnvV2gtrw%3D (Pubitemid 129585488)
9. K.M. Lui Y. Kim W.M. Lau J.W. Rabalais 1999 Adsorption site determination of light elements on heavy substrates by low-energy ion channeling J Appl Phys 86 5256 5262 10.1063/1.371508 1:CAS:528:DyaK1MXms1eqsb0%3D (Pubitemid 129647763)
10. A.P. Graham A. Menzel J.P. Toennies 1999 Quasielastic helium atom scattering measurements of microscopic diffusional dynamics of H and D on the Pt(111) surface J Chem Phys 111 1676 1685 10.1063/1.479427 1:CAS:528: DyaK1MXktlWqtLs%3D
11. K. Umezawa T. Ito M. Asada S. Nakanishi P. Ding W.A. Lanford B. Hjörvarsson 1997 Adsorption of hydrogen on the Pt(111) surface from low-energy recoil scattering Surf Sci 387 320 327 10.1016/S0039-6028(97)00367-1 1:CAS:528:DyaK2sXmvFCku70%3D (Pubitemid 127395441)
12. S.C. Gebhard B.E. Koel 1992 Influence of potassium on the adsorption of hydrogen on platinum(III) J Phys Chem 96 7056 7063 10.1021/j100196a040 1:CAS:528:DyaK38XkvFyisrc%3D
13. L.J. Richter W. Ho 1987 Vibrational spectroscopy of H on Pt(111): Evidence for universally soft parallel modes Phys Rev B 36 9797 9800 10.1103/PhysRevB.36.9797 1:CAS:528:DyaL1cXosVChsQ%3D%3D
14. P.J. Feibelman D.R. Hamann 1987 Theory of H bonding and vibration on Pt(111) Surf Sci 182 411 422 10.1016/0039-6028(87)90009-4 1:CAS:528: DyaL2sXitVagtbw%3D
15. E.G. Seebauer L.D. Schmidt 1986 Surface diffusion of hydrogen on Pt(111): laser-induced thermal desorption studies Chem Phys Lett 123 129 133 10.1016/0009-2614(86)87027-0 1:CAS:528:DyaL28XpsF2qug%3D%3D
16. B.J.J. Koeleman S.T. de Zwart A.L. Boers B. Poelsema L.K. Verheij 1986 Information on adsorbate positions from low-energy recoil scattering: Adsorption of hydrogen on Pt Phys Rev Lett 56 1152 1155 10.1103/PhysRevLett.56.1152 1:CAS:528:DyaL28XitlWju7k%3D
17. C.M. Greenlief S. Akhter J.M. White 1986 Temperature-programmed desorption study of hydrogen-deuterium exchange on platinum(111) and the role of subsurface sites J Phys Chem 90 4080 4083 10.1021/j100408a049 1:CAS:528:DyaL28XltVeit78%3D
18. P.R. Norton J.A. Davies T.E. Jackman 1982 Absolute coverage and isosteric heat of adsorption of deuterium on Pt(111) studied by nuclear microanalysis Surf Sci 121 103 110 10.1016/0039-6028(82)90239-4 1:CAS:528:DyaL38XmtVemur8%3D
19. M. BaróA H. Ibach H.D. Bruchmann 1979 Vibrational modes of hydrogen adsorbed on Pt(111): Adsorption site and excitation mechanism Surf Sci 88 384 398 10.1016/0039-6028(79)90082-7
20. 2 on clean and oxidized (111)Pt Surf Sci 65 189 209 10.1016/0039-6028(77)90301-6 1:CAS:528:DyaE2sXkslersL0%3D
21. 2 on Pt: I. Thermal desorption spectroscopy studies Surf Sci 69 85 113 10.1016/0039-6028(77)90163-7 1:CAS:528:DyaE1cXkt1SgtQ%3D%3D
22. K. Christmann G. Ertl T. Pignet 1976 Adsorption of hydrogen on a Pt(111) surface Surf Sci 54 365 392 10.1016/0039-6028(76)90232-6 1:CAS:528: DyaE28XhtFaisr8%3D
23. 2 on single crystal surfaces of platinum J Vac Sci Technol 12 334 337 10.1116/1.568779 1:CAS:528:DyaE2MXhsVGksr8%3D
24. S.L. Bernasek G.A. Somorjai 1975 Molecular beam study of the mechanism of catalyzed hydrogen-deuterium exchange on platinum single crystal surfaces J Chem Phys 62 3149 3161 10.1063/1.430862 1:CAS:528:DyaE2MXktFKgsL4%3D
25. 2 on single crystal surfaces of platinum Surf Sci 45 677 695 10.1016/0039-6028(74)90197-6 1:CAS:528:DyaE2MXit1Wntg%3D%3D
26. B. Lang R.W. Joyner G.A. Somorjai 1972 Low energy electron diffraction studies of chemisorbed gases on stepped surfaces of platinum Surf Sci 30 454 474 10.1016/0039-6028(72)90012-X 1:CAS:528:DyaE38XhsVGhsbw%3D
27. J.V.H. Baldwin J.B. Hudson 1971 Coadsorption of hydrogen and carbon monoxide on (111) platinum J Vac Sci Technol 8 49 52 10.1116/1.1316351 1:CAS:528:DyaE3MXptFGisw%3D%3D
28. J. Greeley M. Mavrikakis 2005 Surface and subsurface hydrogen: Adsorption properties on transition metals and near-surface alloys J Phys Chem B 109 3460 3471 10.1021/jp046540q 1:CAS:528:DC%2BD2MXmsVektg%3D%3D (Pubitemid 40356126)
29. B.J.J. Koeleman S.T. de Zwart A.L. Boers B. Poelsema L.K. Verhey 1983 Adsorption study of hydrogen on a stepped Pt (997) surface using low energy recoil scattering Nucl Instrum Methods Phys Res 218 225 229 10.1016/0167- 5087(83)90983-3 1:CAS:528:DyaL2cXhtV2mtLg%3D (Pubitemid 14543589)
30. L.S. Xu Y.S. Ma Y.L. Zhang Z.Q. Jiang W.X. Huang 2009 Direct evidence for the interfacial oxidation of CO with hydroxyls catalyzed by Pt/oxide nanocatalysts J Am Chem Soc 131 16366 16367 10.1021/ja908081s 1:CAS:528:DC%2BD1MXhtlWmtbnJ
31. G. Kresse J. Furthmüller 1996 Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput Mater Sci 6 15 50 10.1016/0927-0256(96)00008-0 1:CAS:528:DyaK28XmtFWgsrk%3D (Pubitemid 126412269)
32. G. Kresse J. Hafner 1994 Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium Phys Rev B 49 14251 14269 10.1103/PhysRevB.49.14251 1:CAS:528:DyaK2cXkvFKrtL4%3D
33. J.P. Perdew K. Burke M. Ernzerhof 1996 Generalized gradient approximation made simple Phys Rev Lett 77 3865 3868 10.1103/PhysRevLett.77.3865 1:CAS:528:DyaK28XmsVCgsbs%3D (Pubitemid 126631804)
34. H.J. Monkhorst J.D. Pack 1976 Special points for Brillouin-zone integrations Phys Rev B 13 5188 5192 10.1103/PhysRevB.13.5188
35. G. Kresse D. Joubert 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 1758 1775 10.1103/PhysRevB.59.1758 1:CAS:528:DyaK1MXkt12nug%3D%3D
36. Jónsson H, Mills G, Jacobsen KW. Nudged elastic band method for finding minimum energy paths of transitions. In: Berne BJ, Ciccotti G, Coker DF, Eds. Classical and Quantum Dynamics in Condensed Phase Simulations. Singapore: World Scientific, 1998, 385-404
37. G. Henkelman B.P. Uberuaga H. Jonsson 2000 A climbing image nudged elastic band method for finding saddle points and minimum energy paths J Chem Phys 113 9901 9904 10.1063/1.1329672 1:CAS:528:DC%2BD3cXosFagurc%3D (Pubitemid 32076883)
38. G. Henkelman H. Jonsson 2000 Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points J Chem Phys 113 9978 9985 10.1063/1.1323224 1:CAS:528:DC%2BD3cXosFagu7Y%3D (Pubitemid 32076892)
39. 2 desorption from Pt(111) Surf Sci 171 L395 L400 10.1016/0039-6028(86)90550-9 1:CAS:528:DyaL28XktlSmu7w%3D
40. H. Zhang W.-X. Li 2009 First-principles investigation of surface and subsurface H adsorption on Ir(111) J Phys Chem C 113 21361 21367 10.1021/jp9074866 1:CAS:528:DC%2BD1MXhtlKms73I
41. T. Jiang L.-X. Sun W.-X. Li 2010 First-principles study of hydrogen absorption on Mg(0001) and formation of magnesium hydride Phys Rev B 81 035416 10.1103/PhysRevB.81.035416
42. K. Christmann 1988 Interaction of hydrogen with solid surfaces Surf Sci Rep 9 1 163 10.1016/0167-5729(88)90009-X
43. T.B. Grimley M. Torrin 1973 The interaction between two hydrogen atoms adsorbed on (100) tungsten J Phys C 6 868 872 10.1088/0022-3719/6/5/015 1:CAS:528:DyaE3sXhsFWqs78%3D
44. J.P. Muscat 1984 Role of multi-adatom interactions in the formation of ordered structures on metal surfaces: Application to H/Fe(110) Surf Sci 139 491 504 10.1016/0039-6028(84)90066-9 1:CAS:528:DyaL2cXkt1yrsb0%3D