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利用 VB6.0和 Access7.0开发了过渡金属表面反应能量学的计算系统 .该软件基于 U BI-QEP的理论方法 ,采用模块化设计 ,其功能模块有 3个 :(1)数据库模块 .利用该模块可以实现气相解离能以及小吸附基团在各种过渡金属表面吸附热的查询、添加与修改 ;(2 )化学吸附热计算模块 ,利用该模块可以调用数据库中的数据对吸附基团在不同吸附方式的吸附热进行计算 ;(3 )基元反应的活化能垒计算模块 .利用该模块可以对基元反应的活化内能进行计算 ,进而分析其反应的难易与历程 .该系统实现了 UBI-QEP的理论方法计算的程序化 ,可用于多相催化反应的催化剂优选和机理探讨
Based on the theory of U BI-QEP and using modular design, the software has three functional modules: (1) database module The module can realize the dissociation energy of gas phase and the inquiry, addition and modification of adsorption heat of small adsorption group on various transition metal surfaces; (2) Chemical adsorption heat calculation module, which can call the data in the database to adsorb the adsorption group (3) Activation energy barrier calculation module for elementary reaction. With this module, the activation internal energy of the elementary reaction can be calculated, and then the reaction difficulty and course of the reaction can be analyzed. The system Programmed UBI-QEP Theoretical Method Computation, Catalyst Optimization and Mechanism for Heterogeneous Catalytic Reactions