Quantum molecular dynamics simulation of dissociative adsorption of H 2/Pt(111)

Takashi Tokumasu, Kenjiro Kamijo, Akira Miyamoto

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

Abstract

The adsorption phenomena of H 2 on Pt(111) surface were simulated by the combination of accelerated Quantum Molecular Dynamics (QMD) method and classical Molecular Dynamics (MD) method. About QMD method, only the valence orbitals were considered and a Hamiltonian matrix and an overlap integral matrix were approximated to the analytical function of the distance between the atoms. It was confirmed that the probability density function of electron obtained by this method was very consistent with the results of Density Functional Theory (DFT). About the binding energy of Pt bulk and the partial density of state (PDOS), the results obtained by this method were qualitatively consistent with each other. On the viewpoint of energy conservation and temperature control, it was confirmed that this method can simulate the reaction phenomena on the catalyst.

Original languageEnglish
Title of host publicationRAREFIED GAS DYNAMICS
Subtitle of host publication24th International Symposium on Rarefied Gas Dynamics, RGD24
Pages1031-1036
Number of pages6
DOIs
Publication statusPublished - 2005 May 16
Event24th International Symposium on Rarefied Gas Dynamics, RGD24 - Bari, Italy
Duration: 2004 Jul 102004 Jul 16

Publication series

NameAIP Conference Proceedings
Volume762
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

Other24th International Symposium on Rarefied Gas Dynamics, RGD24
CountryItaly
CityBari
Period04/7/1004/7/16

ASJC Scopus subject areas

  • Ecology, Evolution, Behavior and Systematics
  • Ecology
  • Plant Science
  • Physics and Astronomy(all)
  • Nature and Landscape Conservation

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