金属表面における解離吸着現象の量子・分子動力学的解析(オーガナイズドセッション10 ナノ・マイクロスケール伝熱)

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. The Tight-Binding approximation and extended Huckel method are applied in order to decrease computational load. 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 and the structure of Pt surface, the results obtained by this method were also 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.
社団法人日本機械学会の論文
2004-11-10