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.
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ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference
July 8–12, 2007
Vancouver, British Columbia, Canada
Conference Sponsors:
- Heat Transfer Division
ISBN:
0-7918-4274-6
PROCEEDINGS PAPER
The Dependence of Molecular Motion on the Dissociative Adsorption of H2 on Pt(111)
Takashi Tokumasu,
Takashi Tokumasu
Tohoku University, Sendai, Miyagi, Japan
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Daigo Ito
Daigo Ito
Tohoku University, Sendai, Miyagi, Japan
Search for other works by this author on:
Takashi Tokumasu
Tohoku University, Sendai, Miyagi, Japan
Daigo Ito
Tohoku University, Sendai, Miyagi, Japan
Paper No:
HT2007-32590, pp. 47-51; 5 pages
Published Online:
August 24, 2009
Citation
Tokumasu, T, & Ito, D. "The Dependence of Molecular Motion on the Dissociative Adsorption of H2 on Pt(111)." Proceedings of the ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference collocated with the ASME 2007 InterPACK Conference. ASME/JSME 2007 Thermal Engineering Heat Transfer Summer Conference, Volume 1. Vancouver, British Columbia, Canada. July 8–12, 2007. pp. 47-51. ASME. https://doi.org/10.1115/HT2007-32590
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