Kinetic modeling of reaction mechanism on inhomogeneous surface at high temperature based on the 'super-adsorbate' concept

基于“超吸附质”的概念，提出了一种新的非均匀表面高温反应机理动力学模拟方法。为了实现这一发展，我们1）开发了包括局部表面形态的吸附建模技术，2）使用具有频率分析的高精度统计热力学，3）通过应用于催化制氢来验证所开发的方法。利用所建立的制氢机理模型，对工业条件下镍基催化剂的积炭机理进行了探讨。

We have developed a new kinetic modeling method of reaction mechanism on inhomogeneous surface at high temperature based on an original 'super-adsorbate' concept. To achieve the development, we have 1) developed adsorption modeling technique including local surface morphology, 2) used highly-accurate statistic thermodynamics with frequency analyses, and 3) verified the developed method by applying to catalytic hydrogen production. Using the hydrogen production mechanism constructed with our modeling method, we also discussed carbon deposition mechanism on nickel catalysts at industrial operating condition.