Dissociative chemisorption of H2 on Pt(111): isotope effect and effects of the rotational distribution and energy dispersion

Vincent, Jonathan; Olsen, Roar A.; Kroes, Geert–Jan; Baerends, Evert Jan

doi:10.1016/j.susc.2004.10.010

Cited by 45 publications

(44 citation statements)

References 54 publications

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“…Consequently, it was found out that an H 2 molecule whose impinging energy is very small can reach the strong interaction region without dissociation barrier by changing their orientation due to the interaction from Pt(111) surface during the impingement even though they have the initial orientation of the molecule whose dissociation barrier is higher. The effect that a molecule changes its orientation by the interaction with the surface was called as "steering effect" and a previous research has implied that an H 2 molecule whose impinging and rotational energies are very small is easy to dissociate due to this effect [20]. The steering effect is also observed at brg or fcc site.…”

Section: B Dissociation Probability Obtained By MD Simulationmentioning

confidence: 99%

“…In DFT, however, the temperature of the system is assumed to be 0 K, that is, all the atoms of the surface are fixed, and therefore the effect of motion of the atoms of the surface on the dissociation phenomena cannot be considered. It has been reported that the dissociation probability obtained by DFT differs from that obtained experimentally [20]. It is necessary to analyze the phenomena by Molecular Dynamics (MD) method in order to consider the effect of the motion of the atoms on the dissociation phenomena.…”

Section: Introductionmentioning

confidence: 99%

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A Molecular Dynamics Study for the Dissociation Phenomena of Gas Molecule on Metal Surface

Tokumasu

Ito

2010

e-J. Surf. Sci. Nanotechnol.

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Dissociation phenomena of gas molecule on a metal surface, especially, the effect of motion of a gas molecule on dissociation probability of the molecule on a metal surface was analyzed by Molecular Dynamics (MD) method. Platinum (111) surface and hydrogen were chosen as the metal surface and the gas molecule, respectively. Embedded Atom Method (EAM) was used to express the interaction potential as the functional of the electron density. Parameters or functions of the EAM potential were determined so that the characteristics of the interaction potential obtained by the EAM method were consistent with those obtained by Density Functional Theory (DFT). Dissociation probabilities at specific sites (top, brg and fcc) were obtained by MD method against impinging energy. On the other hand, the dissociation probabilities were determined from dissociation barriers of the sites and orientations of hydrogen molecule. These results were compared with each other and the effect of motion of atoms or molecules on dissociation probability was analyzed.

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Section: B Dissociation Probability Obtained By MD Simulationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Study for the Dissociation Phenomena of Gas Molecule on Metal Surface

Tokumasu

Ito

2010

e-J. Surf. Sci. Nanotechnol.

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“…In this method, however, the motion of surface atoms cannot be considered, and therefore the effect of thermal motion of surface atoms on dissociation phenomena cannot be analyzed using this method. Owing to this defect, it has often been reported that the dissociation probability obtained by this method cannot be used to reproduce experimentally obtained data (Vincent et al, 2004).…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulation of Dissociation Phenomena of Gas Molecule on Metal Surface

Tokumasu¹

2012

Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy

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“…Even in the 6-D potential, since surface atoms were assumed to be fixed, the effects of atomic motion on dissociative adsorption could not be evaluated properly. A limited number of analyses that considered the thermal motion of surface atoms have been reported thus far (14), (18), (23), (27)- (32) and the actual effects of such motions, and the interaction between the motion of an impinging molecule and that of surface atoms, have not been analyzed in detail. Although classical molecular dynamics (CMD), in which the interaction potential is assumed to be a function of the positions of the atoms in the system, is a suitable method to consider the motion of atoms, the conventional Lennard -Jones potential is not sufficient to simulate a dissociation process.…”

Section: Introductionmentioning

confidence: 99%

A Molecular Dynamics Study of the Effect of the Incidence Angle on the Dissociation Probability of H2 on Pt(111)

Koido

Ito

Tokumasu

et al. 2011

JTST

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Dissociative adsorption processes of hydrogen molecules on a platinum surface were simulated by a molecular dynamics (MD) method. The effect of the incidence angle of the impinging gas molecules on the dissociation probability was analyzed. The embedded atom method (EAM) was used to construct an interaction potential between the gas molecule and the Pt(111) surface. Initially, the effect of the motions of atoms or molecules (dynamic effects) on the dissociation probability was studied. It showed that dynamic effects on the dissociation phenomena are very large for adsorption at the top site. A number of MD simulations of H 2 or D 2 molecules impinging on a Pt(111) surface were also carried out, with varying initial orientations and rotational energy of the molecule, and differing collision locations on the surface. The results were averaged and the effects of the isotopic nature, incident angle, and translational energy of the adsorbate were analyzed. The results were also compared to those obtained from molecular beam experiments to check the validity of the simulations. This comparison showed that the dependences of the dissociation probability on translational energy and incident angle roughly agree with experiments.

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Dissociative chemisorption of H2 on Pt(111): isotope effect and effects of the rotational distribution and energy dispersion

Cited by 45 publications

References 54 publications

A Molecular Dynamics Study for the Dissociation Phenomena of Gas Molecule on Metal Surface

A Molecular Dynamics Study for the Dissociation Phenomena of Gas Molecule on Metal Surface

Molecular Simulation of Dissociation Phenomena of Gas Molecule on Metal Surface

A Molecular Dynamics Study of the Effect of the Incidence Angle on the Dissociation Probability of H2 on Pt(111)

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