通过对催化反应机理推导过程的描述和分析,建立相应的程序算法。在此基础上进行程序和与之配套的数据库设计,开发了基于反应能量学的催化机理推导系统(MDHCS 2.0),详细讨论了算法的相关细节,包括推理规则、数据结构和具体流程。最后用合成氨反应解离式途径对本系统作验证,得出了令人满意的结果。 Through the description and analysis of the derivation process of catalytic reaction mechanism, the corresponding program algorithm is established. On this basis, the program and its accompanying database design are developed. A catalytic mechanism derivation system based on reactive energetics (MDHCS 2.0) is developed. Details of the algorithm are discussed in detail, including inference rules, data structures and specific processes. Finally, the system was verified by the dissociative route of synthetic ammonia reaction, and satisfactory results were obtained.