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

基于“超吸附物”概念，提出了一种新的非均质表面高温反应机理动力学建模方法。为了实现这一发展，我们开发了包括局部表面形貌在内的吸附建模技术，2)使用高精度统计热力学和频率分析，3)通过催化制氢验证了所开发的方法。利用该模型构建的产氢机理，探讨了工业运行条件下镍催化剂的积碳机理。

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.