B233 Pt表面上の水素吸着に関する量子・分子動力学的解析(B-23 分子スケールの流れ(1),一般講演)

概要

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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 is 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 well.
日本流体力学会の論文
2004-08-09