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

Takashi Tokumasu; Kenjiro Kamijo; Akira Miyamoto

doi:10.1063/1.1941670

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 proceeding › Conference 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 language	English
Title of host publication	RAREFIED GAS DYNAMICS
Subtitle of host publication	24th International Symposium on Rarefied Gas Dynamics, RGD24
Pages	1031-1036
Number of pages	6
DOIs	https://doi.org/10.1063/1.1941670
Publication status	Published - 2005 May 16
Event	24th International Symposium on Rarefied Gas Dynamics, RGD24 - Bari, Italy Duration: 2004 Jul 10 → 2004 Jul 16

Publication series

Name	AIP Conference Proceedings
Volume	762
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Other

Other	24th International Symposium on Rarefied Gas Dynamics, RGD24
Country/Territory	Italy
City	Bari
Period	04/7/10 → 04/7/16

ASJC Scopus subject areas

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

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1063/1.1941670

Cite this

Tokumasu, T, Kamijo, K & Miyamoto, A 2005, Quantum molecular dynamics simulation of dissociative adsorption of H ₂/Pt(111). in RAREFIED GAS DYNAMICS: 24th International Symposium on Rarefied Gas Dynamics, RGD24. AIP Conference Proceedings, vol. 762, pp. 1031-1036, 24th International Symposium on Rarefied Gas Dynamics, RGD24, Bari, Italy, 04/7/10. https://doi.org/10.1063/1.1941670

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