AM05-06-006 動的モンテカルロ法によるSiO_2表面におけるN,O原子再結合反応の解析(分子スケールの流れ2,一般講演)

概要

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Many studies have been reported about the catalytic recombination of oxygen and nitrogen on silicon dioxide surface, which is quite important for the reentry of a space vehicle. But, the reaction mechanism is not fully understood. Hence, in this study, we construct a catalytic reaction model using the ab initio calculations and the Monte Carlo calculations in order to reveal the reaction mechanism. As the first step of this study, the Kinetic Monte Carlo (KMC) calculation was performed, in which the adsorption of incident atoms and the thermal desorption events can be considered. Here, the recombination coefficient of oxygen molecules on a silicon dioxide surface was calculated and compared with the results in literatures.
2005-09-05