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Volumn 4, Issue 9, 2013, Pages 1565-1569

Quantum effects in the diffusion of hydrogen on Ru(0001)

Author keywords

diffusion; helium atom scattering; hydrogen; path integral simulations; spin echo; surface dynamics; tunneling

Indexed keywords

HELIUM ATOM SCATTERING; HYDROGEN FUEL CELL TECHNOLOGY; PATH-INTEGRAL SIMULATION; SPIN ECHO; SPIN-ECHO MEASUREMENTS; SURFACE DYNAMICS; TEMPERATURE DEPENDENCE; TRANSITION STATE THEORIES;

EID: 84877141022     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz400622v     Document Type: Article
Times cited : (67)

References (46)
  • 2
    • 0346726109 scopus 로고    scopus 로고
    • How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations
    • Garcia-Viloca, M.; Gao, J.; Karplus, M.; Truhlar, D. G. How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations Science 2004, 303, 186-195
    • (2004) Science , vol.303 , pp. 186-195
    • Garcia-Viloca, M.1    Gao, J.2    Karplus, M.3    Truhlar, D.G.4
  • 3
    • 0041995948 scopus 로고    scopus 로고
    • Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals
    • Koval, S.; Kohanoff, J.; Migoni, R. L.; Tosatti, E. Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals Phys. Rev. Lett. 2002, 89, 187602
    • (2002) Phys. Rev. Lett. , vol.89 , pp. 187602
    • Koval, S.1    Kohanoff, J.2    Migoni, R.L.3    Tosatti, E.4
  • 4
    • 0032546413 scopus 로고    scopus 로고
    • Tunnelling and Zero-Point Motion in High-Pressure Ice
    • Benoit, M.; Marx, D.; Parrinello, M. Tunnelling and Zero-Point Motion in High-Pressure Ice Nature 1998, 392, 258-261
    • (1998) Nature , vol.392 , pp. 258-261
    • Benoit, M.1    Marx, D.2    Parrinello, M.3
  • 5
    • 76649093610 scopus 로고    scopus 로고
    • Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces
    • Li, X. Z.; Probert, M. I. J.; Alavi, A.; Michaelides, A. Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces Phys. Rev. Lett. 2010, 104, 066102
    • (2010) Phys. Rev. Lett. , vol.104 , pp. 066102
    • Li, X.Z.1    Probert, M.I.J.2    Alavi, A.3    Michaelides, A.4
  • 7
    • 0036574560 scopus 로고    scopus 로고
    • Collective and Single Particle Diffusion on Surfaces
    • Ala-Nissila, T.; Ferrando, R.; Ying, S. C. Collective and Single Particle Diffusion on Surfaces Adv. Phys. 2002, 51, 949-1078
    • (2002) Adv. Phys. , vol.51 , pp. 949-1078
    • Ala-Nissila, T.1    Ferrando, R.2    Ying, S.C.3
  • 8
    • 0026220754 scopus 로고
    • Diffusion of 1H and 2H on the Ni (111) and (100) Planes
    • Lin, T. S.; Gomer, R. Diffusion of 1H and 2H on the Ni (111) and (100) Planes Surf. Sci. 1991, 225, 41-60
    • (1991) Surf. Sci. , vol.225 , pp. 41-60
    • Lin, T.S.1    Gomer, R.2
  • 9
    • 0042512194 scopus 로고
    • Observation of Diffusion of H and D on Ni (111) from Over-Barrier Hopping to Nonactivated Tunneling
    • Lee, A.; Zhu, X. D.; Wong, A.; Deng, L.; Linke, U. Observation of Diffusion of H and D on Ni (111) from Over-Barrier Hopping to Nonactivated Tunneling Phys. Rev. B 1993, 48, 11256-11259
    • (1993) Phys. Rev. B , vol.48 , pp. 11256-11259
    • Lee, A.1    Zhu, X.D.2    Wong, A.3    Deng, L.4    Linke, U.5
  • 10
    • 4244073748 scopus 로고    scopus 로고
    • Diffusion of Hydrogen on Ni(111) over a Wide Range of Temperature: Exploring Quantum Diffusion on Metals
    • Cao, G. X.; Nabighian, E.; Zhu, X. D. Diffusion of Hydrogen on Ni(111) over a Wide Range of Temperature: Exploring Quantum Diffusion on Metals Phys. Rev. Lett. 1997, 79, 3696-3699
    • (1997) Phys. Rev. Lett. , vol.79 , pp. 3696-3699
    • Cao, G.X.1    Nabighian, E.2    Zhu, X.D.3
  • 11
    • 0035963043 scopus 로고    scopus 로고
    • Quantum Diffusion of H/Ni (111) through a Monte Carlo Wave Function Formalism
    • Badescu, S.; Ying, S.; Ala-Nissila, T. Quantum Diffusion of H/Ni (111) through a Monte Carlo Wave Function Formalism Phys. Rev. Lett. 2001, 86, 5092-5095
    • (2001) Phys. Rev. Lett. , vol.86 , pp. 5092-5095
    • Badescu, S.1    Ying, S.2    Ala-Nissila, T.3
  • 12
    • 0034323556 scopus 로고    scopus 로고
    • Direct Observation of the Quantum Tunneling of Single Hydrogen Atoms with a Scanning Tunneling Microscope
    • Lauhon, L. J.; Ho, W. Direct Observation of the Quantum Tunneling of Single Hydrogen Atoms with a Scanning Tunneling Microscope Phys. Rev. Lett. 2000, 85, 4566-4569
    • (2000) Phys. Rev. Lett. , vol.85 , pp. 4566-4569
    • Lauhon, L.J.1    Ho, W.2
  • 13
    • 0035934529 scopus 로고    scopus 로고
    • Direct Comparisons of Rates for Low Temperature Diffusion of Hydrogen and Deuterium on Cu (001) from Quantum Mechanical Calculations and Scanning Tunneling Microscopy Experiments
    • Kua, J.; Lauhon, L. J.; Ho, W.; Goddard, W. A., III. Direct Comparisons of Rates for Low Temperature Diffusion of Hydrogen and Deuterium on Cu (001) from Quantum Mechanical Calculations and Scanning Tunneling Microscopy Experiments J. Chem. Phys. 2001, 115, 5620
    • (2001) J. Chem. Phys. , vol.115 , pp. 5620
    • Kua, J.1    Lauhon, L.J.2    Ho, W.3    Iii., A.G.W.4
  • 14
    • 19544393513 scopus 로고    scopus 로고
    • Quantum Motion of Hydrogen on Cu(001) using First-Principles Calculations
    • Sundell, P. G.; Wahnström, G. Quantum Motion of Hydrogen on Cu(001) using First-Principles Calculations Phys. Rev. B 2004, 70, 081403
    • (2004) Phys. Rev. B , vol.70 , pp. 081403
    • Sundell, P.G.1    Wahnström, G.2
  • 15
    • 26444484977 scopus 로고    scopus 로고
    • Hydrogen Tunneling on a Metal Surface: A Density-Functional Study of H and D Atoms on Cu(001)
    • Sundell, P. G.; Wahnström, G. Hydrogen Tunneling on a Metal Surface: A Density-Functional Study of H and D Atoms on Cu(001) Surf. Sci. 2005, 593, 102-109
    • (2005) Surf. Sci. , vol.593 , pp. 102-109
    • Sundell, P.G.1    Wahnström, G.2
  • 16
    • 0000557166 scopus 로고
    • The Adsorption of Hydrogen on Ruthenium (001) Adsorption States, Dipole-Moments and Kinetics of Adsorption and Desorption
    • Feulner, P.; Menzel, D. The Adsorption of Hydrogen on Ruthenium (001) Adsorption States, Dipole-Moments and Kinetics of Adsorption and Desorption Surf. Sci. 1985, 154, 465-488
    • (1985) Surf. Sci. , vol.154 , pp. 465-488
    • Feulner, P.1    Menzel, D.2
  • 17
    • 36549100450 scopus 로고
    • Surface-Diffusion of Hydrogen on Ru(001) Studied using Laser-Induced Thermal-Desorption
    • Mak, C.; Brand, J.; Deckert, A.; George, S. Surface-Diffusion of Hydrogen on Ru(001) Studied using Laser-Induced Thermal-Desorption J. Chem. Phys. 1986, 85, 1676-1680
    • (1986) J. Chem. Phys. , vol.85 , pp. 1676-1680
    • Mak, C.1    Brand, J.2    Deckert, A.3    George, S.4
  • 18
    • 0000060189 scopus 로고
    • A Study of the Adsorption Sites of Hydrogen on Ru (001) at Saturation Coverage by Electron Reflection
    • Lindroos, M.; Pfnür, H.; Feulner, P.; Menzel, D. A Study of the Adsorption Sites of Hydrogen on Ru (001) at Saturation Coverage by Electron Reflection Surf. Sci. 1987, 180, 237-251
    • (1987) Surf. Sci. , vol.180 , pp. 237-251
    • Lindroos, M.1    Pfnür, H.2    Feulner, P.3    Menzel, D.4
  • 19
    • 0031078725 scopus 로고    scopus 로고
    • Surface Phonon Dispersion Curves for a Hexagonally Close Packed Metal Surface: Ru(0001)
    • Braun, J.; Kostov, K. L.; Witte, G.; Surnev, L.; Skofronick, J. G.; Safron, S. A.; Wöll, C. Surface Phonon Dispersion Curves for a Hexagonally Close Packed Metal Surface: Ru(0001) Surf. Sci. 1997, 372, 132-144
    • (1997) Surf. Sci. , vol.372 , pp. 132-144
    • Braun, J.1    Kostov, K.L.2    Witte, G.3    Surnev, L.4    Skofronick, J.G.5    Safron, S.A.6    Wöll, C.7
  • 20
    • 0027224539 scopus 로고
    • Phase Diagram and Phase Transitions in the System H/Ru(0001): A Monte Carlo Study
    • Sandhoff, M.; Pfnür, H.; Everts, H. Phase Diagram and Phase Transitions in the System H/Ru(0001): a Monte Carlo Study Surf. Sci. 1993, 280, 185-196
    • (1993) Surf. Sci. , vol.280 , pp. 185-196
    • Sandhoff, M.1    Pfnür, H.2    Everts, H.3
  • 21
    • 0028467349 scopus 로고
    • Hydrogen Vibrations on the Ru(001) Surface Revisited
    • Shi, H.; Jacobi, K. Hydrogen Vibrations on the Ru(001) Surface Revisited Surf. Sci. 1994, 313, 289-294
    • (1994) Surf. Sci. , vol.313 , pp. 289-294
    • Shi, H.1    Jacobi, K.2
  • 22
    • 2942668396 scopus 로고    scopus 로고
    • Hydrogen on Ru(001) Revisited: Vibrational Structure, Adsorption States, and Lateral Coupling
    • Kostov, K. L.; Widdra, W.; Menzel, D. Hydrogen on Ru(001) Revisited: Vibrational Structure, Adsorption States, and Lateral Coupling Surf. Sci. 2004, 560, 130-144
    • (2004) Surf. Sci. , vol.560 , pp. 130-144
    • Kostov, K.L.1    Widdra, W.2    Menzel, D.3
  • 23
    • 38349131400 scopus 로고    scopus 로고
    • Hydrogen Adsorption on Ru (001) Studied by Scanning Tunneling Microscopy
    • Tatarkhanov, M.; Rose, F.; Fomin, E.; Ogletree, D. F.; Salmeron, M. Hydrogen Adsorption on Ru (001) Studied by Scanning Tunneling Microscopy Surf. Sci. 2008, 602, 487-492
    • (2008) Surf. Sci. , vol.602 , pp. 487-492
    • Tatarkhanov, M.1    Rose, F.2    Fomin, E.3    Ogletree, D.F.4    Salmeron, M.5
  • 25
    • 4944234101 scopus 로고
    • First-Principles Study of Hydrogen Adsorption on Ru(0001): Possible Occupation of Subsurface Sites
    • Chou, M. Y.; Chelikowsky, J. R. First-Principles Study of Hydrogen Adsorption on Ru(0001): Possible Occupation of Subsurface Sites Phys. Rev. Lett. 1987, 59, 1737-1740
    • (1987) Phys. Rev. Lett. , vol.59 , pp. 1737-1740
    • Chou, M.Y.1    Chelikowsky, J.R.2
  • 26
    • 23044471143 scopus 로고    scopus 로고
    • Hydrogen Adsorption on Ru(001) Surface from Density-Functional Periodic Calculations
    • Xu, L.; Xiao, H. Y.; Zu, X. T. Hydrogen Adsorption on Ru(001) Surface from Density-Functional Periodic Calculations Chem. Phys. 2005, 315, 155-160
    • (2005) Chem. Phys. , vol.315 , pp. 155-160
    • Xu, L.1    Xiao, H.Y.2    Zu, X.T.3
  • 27
    • 84862684458 scopus 로고    scopus 로고
    • A Systematic DFT Study of Hydrogen Diffusion on Transition Metal Surfaces
    • Kristinsdóttir, L.; Skúlason, E. A Systematic DFT Study of Hydrogen Diffusion on Transition Metal Surfaces Surf. Sci. 2012, 606, 1400-1404
    • (2012) Surf. Sci. , vol.606 , pp. 1400-1404
    • Kristinsdóttir, L.1    Skúlason, E.2
  • 29
    • 0001053428 scopus 로고
    • Quantum-Classical Crossover of the Transition Rate in the Damped Double Well
    • Gillan, M. J. Quantum-Classical Crossover of the Transition Rate in the Damped Double Well J. Phys. C: Solid State Phys. 1987, 20, 3621-3641
    • (1987) J. Phys. C: Solid State Phys. , vol.20 , pp. 3621-3641
    • Gillan, M.J.1
  • 30
    • 0041290286 scopus 로고
    • Rigorous Formulation of Quantum Transition State Theory and its Dynamical Corrections
    • Voth, G. A.; Chandler, D.; Miller, W. H. Rigorous Formulation of Quantum Transition State Theory and its Dynamical Corrections J. Chem. Phys. 1989, 91, 7749
    • (1989) J. Chem. Phys. , vol.91 , pp. 7749
    • Voth, G.A.1    Chandler, D.2    Miller, W.H.3
  • 33
    • 65749104669 scopus 로고    scopus 로고
    • Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate
    • Andersson, S.; Nyman, G.; Arnaldsson, A.; Manthe, U.; Jónsson, H. Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate J. Phys. Chem. A 2009, 113, 4468-4478
    • (2009) J. Phys. Chem. A , vol.113 , pp. 4468-4478
    • Andersson, S.1    Nyman, G.2    Arnaldsson, A.3    Manthe, U.4    Jónsson, H.5
  • 34
    • 77953871310 scopus 로고    scopus 로고
    • Lineshapes in Quasi-Elastic Scattering from Species Hopping between Non-Equivalent Surface Sites
    • Tuddenham, F.; Hedgeland, H.; Jardine, A.; Lechner, B.; Hinch, B.; Allison, W. Lineshapes in Quasi-Elastic Scattering from Species Hopping between Non-Equivalent Surface Sites Surf. Sci. 2010, 604, 1459-1475
    • (2010) Surf. Sci. , vol.604 , pp. 1459-1475
    • Tuddenham, F.1    Hedgeland, H.2    Jardine, A.3    Lechner, B.4    Hinch, B.5    Allison, W.6
  • 36
    • 33749661192 scopus 로고    scopus 로고
    • Onset of 3D Collective Surface Diffusion in the Presence of Lateral Interactions: Na/Cu(001)
    • Alexandrowicz, G.; Jardine, A. P.; Hedgeland, H.; Allison, W.; Ellis, J. Onset of 3D Collective Surface Diffusion in the Presence of Lateral Interactions: Na/Cu(001) Phys. Rev. Lett. 2006, 97, 156103
    • (2006) Phys. Rev. Lett. , vol.97 , pp. 156103
    • Alexandrowicz, G.1    Jardine, A.P.2    Hedgeland, H.3    Allison, W.4    Ellis, J.5
  • 37
    • 0040478874 scopus 로고
    • Quantum Monte Carlo Study of Surface Diffusion
    • Mattsson, T. R.; Wahnström, G. Quantum Monte Carlo Study of Surface Diffusion Phys. Rev. B 1995, 51, 1885-1896
    • (1995) Phys. Rev. B , vol.51 , pp. 1885-1896
    • Mattsson, T.R.1    Wahnström, G.2
  • 38
    • 0032138530 scopus 로고    scopus 로고
    • Quantum Diffusion of Hydrogen and Deuterium on Nickel (100)
    • Baer, R.; Zeiri, Y.; Kosloff, R. Quantum Diffusion of Hydrogen and Deuterium on Nickel (100) Surf. Sci. 1998, 411, L783-L788
    • (1998) Surf. Sci. , vol.411
    • Baer, R.1    Zeiri, Y.2    Kosloff, R.3
  • 39
    • 84861488418 scopus 로고    scopus 로고
    • Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics
    • Suleimanov, Y. V. Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics J. Phys. Chem. C 2012, 116, 11141-11153
    • (2012) J. Phys. Chem. C , vol.116 , pp. 11141-11153
    • Suleimanov, Y.V.1
  • 40
    • 34548424165 scopus 로고    scopus 로고
    • Scanning Tunneling Microscopy of Graphene on Ru(0001)
    • Marchini, S.; Gunther, S.; Wintterlin, J. Scanning Tunneling Microscopy of Graphene on Ru(0001) Phys. Rev. B 2007, 76, 075429
    • (2007) Phys. Rev. B , vol.76 , pp. 075429
    • Marchini, S.1    Gunther, S.2    Wintterlin, J.3
  • 41
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set
    • Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors using a Plane-Wave Basis Set J. Comput. Mater. Sci. 1996, 6, 15-50
    • (1996) J. Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmüller, J.2
  • 42
    • 0011236321 scopus 로고    scopus 로고
    • From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method
    • Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
    • (1999) Phys. Rev. B , vol.59 , pp. 1758-1775
    • Kresse, G.1    Joubert, D.2
  • 43
    • 77955682333 scopus 로고    scopus 로고
    • Ab Initio Statistical Mechanics of Surface Adsorption and Desorption. II. Nuclear Quantum Effects
    • AlfeÌ, D.; Gillan, M. J. Ab Initio Statistical Mechanics of Surface Adsorption and Desorption. II. Nuclear Quantum Effects J. Chem. Phys. 2010, 133, 044103
    • (2010) J. Chem. Phys. , vol.133 , pp. 044103
    • Alfeì, D.1    Gillan, M.J.2
  • 44
    • 0000082357 scopus 로고
    • Quantum Transition-State Theory below the Crossover Temperature
    • Makarov, D. E.; Topaler, M. Quantum Transition-State Theory Below the Crossover Temperature Phys. Rev. E 1995, 52, 178-188
    • (1995) Phys. Rev. e , vol.52 , pp. 178-188
    • Makarov, D.E.1    Topaler, M.2
  • 45
    • 0031585449 scopus 로고    scopus 로고
    • Generalized Path Integral Based Quantum Transition State Theory
    • Mills, G.; Schenter, G. K.; Makarov, D. E.; Jónsson, H. Generalized Path Integral Based Quantum Transition State Theory Chem. Phys. Lett. 1997, 278, 91-96
    • (1997) Chem. Phys. Lett. , vol.278 , pp. 91-96
    • Mills, G.1    Schenter, G.K.2    Makarov, D.E.3    Jónsson, H.4
  • 46
    • 72049128329 scopus 로고    scopus 로고
    • Ring-Polymer Molecular Dynamics Rate-Theory in the Deep-Tunneling Regime: Connection with Semiclassical Instanton Theory
    • Richardson, J.; Althorpe, S. Ring-Polymer Molecular Dynamics Rate-Theory in the Deep-Tunneling Regime: Connection with Semiclassical Instanton Theory J. Chem. Phys. 2009, 131, 214106
    • (2009) J. Chem. Phys. , vol.131 , pp. 214106
    • Richardson, J.1    Althorpe, S.2


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