The illative system of mechanism for heterogeneous catalysis based on reactional energytics
Zhao Peng · Jisuanji yu yingyong huaxue · 2005
With the analysis and description of mechanism of heterogeneous catalysis, we founded programmed arithmetic and designed correlative programmer and database. Thus, an illative system of mechanism for heterogeneous catalyst (MDHCS 2.0) has been developed. We discuss the correlative detail with of excruciating particularity, including the illative rules, the data structure and main flow chat, which are described as follows. The illative rules are the key of our system. We formulate nine illative rules according to reactional mechanism of heterogeneous catalysis and apply recursive process to found the illative tree. Then we use dynamic array to express the data structure of the illative tree. So the main flow chat is very clear-cut and fluent. At the end, we validated MDHCS 2.0 by dissociative pathway of ammonia synthesis and the result is content.