The dependence of molecular motion on the dissociative adsorption of H 2 on Pt(111)

Takashi Tokumasu, Daigo Ito

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The dependence of molecular motion on the dissociative adsorption mechanism of hydrogen molecule (H2) on platinum (Pt) surface was studied by Molecular Dynamics (MD) method. An interaction between atoms was considered by the Embedded Atom Method (EAM). A potential between an H atom and a Pt atom was determined from results of Density Functional Theory (DFT). Dissociation probabilities of three surface conditions, that is, (1) when the surface temperature is 300 K, (2) when the surface temperature is 0 K with allowing motion of the surface atoms and (3) when the surface temperature is 0 K with prohibiting motion of the surface atoms, were obtained. From results of the simulations, the effect of surface motion on dissociation probability was analyzed as a function of initial energy of the dissociating molecule or the surface conditions. First, it was concluded that the increase in the dissociation probability of the case (3) by the increase in the initial translational energy of H2 molecule is gentle compared with those of the other cases. Additionally, the minimum initial translational energy of H2 molecule of case (3) at which the H2 molecule can dissociate is the smallest among all of three cases. It was found that this is because the range of the dissociation barrier distribution for the case (3) is wider than those for the other cases due to the thermal motion of surface atoms. Moreover, the effect of translational and rotational motion of molecule on the dissociation probability was analyzed. It was concluded that the dissociation probability increases with the increase in the translational energy while it decreases with the increase in the rotational energy when the rotational energy is small.

Original languageEnglish
Title of host publication2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007
Pages47-51
Number of pages5
DOIs
Publication statusPublished - 2007 Dec 1
Event2007 ASME/JSME Thermal Engineering Summer Heat Transfer Conference, HT 2007 - Vancouver, BC, Canada
Duration: 2007 Jul 82007 Jul 12

Publication series

Name2007 Proceedings of the ASME/JSME Thermal Engineering Summer Heat Transfer Conference - HT 2007
Volume1

Other

Other2007 ASME/JSME Thermal Engineering Summer Heat Transfer Conference, HT 2007
CountryCanada
CityVancouver, BC
Period07/7/807/7/12

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Mechanical Engineering
  • Condensed Matter Physics

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