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

Tokumasu, Takashi; Ito, Daisuke

doi:10.1380/ejssnt.2010.211

Cited by 5 publications

(15 citation statements)

References 30 publications

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“…Detailed information about these functions can be found in Ref. (41). A schematic diagram of the simulation is shown in Fig.…”

Section: Eam Potential Of H 2 -Pt(111) Systemmentioning

confidence: 99%

“…The dynamic dissociation probability, in which the motions of atoms and molecules are considered, is computed using an MD method and the EAM potential (41) . In addition, the static dissociation probability is obtained using the same EAM potential in the same manner as in transition state theory.…”

Section: Dynamic Effects On the Dissociation Probability At Specific mentioning

confidence: 99%

“…The detailed procedure was described in Ref. (41). The dynamic dissociation probabilities at top, brg, and fcc sites against impinging energy of the H 2 molecule were shown in Fig.…”

Section: Dynamic Effects On the Dissociation Probability At Specific mentioning

confidence: 99%

“…(44) The method used to control the temperature of the surface atoms is described in Ref. (41). The initial conditions employed in the simulations are as follows.…”

Section: Computational Conditionsmentioning

confidence: 99%

“…It is also beneficial because simulations with various initial conditions can be performed because of its efficiency in computational cost comparing to quantum simulations. In a previous paper, (41) we have constructed an EAM potential for the H 2 -Pt(111) system and analyzed the effect of the thermal motion of atoms or molecules (hereafter called "dynamic effects") on the dissociation probability in comparison with simple static analysis using the same EAM potential. The results showed that there are very large dynamic effects on the dissociation phenomena at a top site.…”

Section: Introductionmentioning

confidence: 99%

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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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“…Detailed information about these functions can be found in Ref. (41). A schematic diagram of the simulation is shown in Fig.…”

Section: Eam Potential Of H 2 -Pt(111) Systemmentioning

confidence: 99%

Section: Dynamic Effects On the Dissociation Probability At Specific mentioning

confidence: 99%

“…The detailed procedure was described in Ref. (41). The dynamic dissociation probabilities at top, brg, and fcc sites against impinging energy of the H 2 molecule were shown in Fig.…”

Section: Dynamic Effects On the Dissociation Probability At Specific mentioning

confidence: 99%

“…(44) The method used to control the temperature of the surface atoms is described in Ref. (41). The initial conditions employed in the simulations are as follows.…”

Section: Computational Conditionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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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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Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes

Gamallo

Martin-Gondre

Sayós

et al. 2013

Dynamics of Gas-Surface Interactions

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Quantum and classical dynamics of reactive scattering of H₂ from metal surfaces

2016

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We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from metal surfaces, which is an important model system of an elementary reaction that is relevant to heterogeneous catalysis. In many applications, quantum dynamics and classical trajectory calculations are performed within the Born-Oppenheimer static surface model. However, ab initio molecular dynamics (AIMD) is finding increased use in applications aimed at modeling the effect of surface phonons on the dynamics. Molecular dynamics with electronic friction has been used to model the effect of electron-hole pair excitation. Most applications are still based on potential energy surfaces (PESs) or forces computed with density functional theory (DFT), using a density functional within the generalized gradient approximation to the exchange-correlation energy. A new development is the use of a semi-empirical version of DFT (the specific reaction parameter (SRP) approach to DFT). We also discuss the accurate methods that have become available to represent electronic structure data for the molecule-surface interaction in global PESs. It has now become possible to describe highly activated H2 + metal surface reactions with chemical accuracy using the SRP-DFT approach, as has been shown for H2 + Cu(111) and Cu(100). However, chemical accuracy with SRP-DFT has yet to be demonstrated for weakly activated systems like H2 + Ru(0001) and non-activated systems like H2 + Pd(111), for which SRP DFs are not yet available. There is now considerable evidence that electron-hole pair (ehp) excitation does not need to be modeled to achieve the (chemically) accurate calculation of dissociative chemisorption and scattering probabilities. Dynamics calculations show that phonons can be safely neglected in the chemically accurate calculation of sticking probabilities on cold metal surfaces for activated systems, and in the calculation of a number of other observables. However, there is now sufficient evidence to suggest that the decision on whether or not to neglect phonons should be taken with care, with appropriate consideration of the observable to be computed and of the relevant surface temperature. AIMD calculations have provided valuable insights into the mechanisms that are operative in the dissociative adsorption and absorption of hydrogen on/in precovered metal surfaces. Classical and quantum dynamics calculations have shown that the reaction probability of H2 on Pt surfaces consisting of (100) steps and (111) terraces can to a very good approximation be computed as a weighted average of the reactivities on the steps and terraces. Progress obtained with dynamics calculations on the scattering of H2 from alloys and from simple low index metal surfaces is also reported. Insights that may be obtained on the reactivity of a metal surface from the prominent presence of out-of-plane diffraction or, conversely, the complete absence of diffraction, are discussed. A new field has been opened up by experiments on H2 scattering from surfaces at fast graz...

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

Cited by 5 publications

References 30 publications

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

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

Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes

Quantum and classical dynamics of reactive scattering of H₂ from metal surfaces

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

Cited by 5 publications

References 30 publications

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

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

Potential Energy Surfaces for the Dynamics of Elementary Gas-Surface Processes

Quantum and classical dynamics of reactive scattering of H2 from metal surfaces

Contact Info

Product

Resources

About

Quantum and classical dynamics of reactive scattering of H₂ from metal surfaces