基于反应能量学的多相催化反应分子设计系统

The molecule design system for heterogeneous catalysis based on reactive energytics

利用VB6.0语言开发多相催化的催化剂设计应用软件(HCMDS1.0)。该软件基于UBI-QEP 的理论方法,采用模块化设计,其功能模块有三:一是数据库模块,利用该模块可以实现气相解离键键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;二是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不同吸附方式的吸附热进行计算;三是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进行反应能量学计算,进而分析其反应的难易与历程。利用该系统可实现多相催化反应的催化剂优选和机理探讨。程序编写采用了Ac-cess 动态数据库和面向对象的编程技术,界面友好,运行稳定可靠。

The software of molecule design for heterogeneous catalyst(MDHCS 1.0)was programmed using Visual Basic6.0 and Access7.0 based on the unity bond index-quadratic exponential potential(UBI-QEP)method.The software in-cludes three functional modules:the first is data query module used to search the gas-phase bond energy of dissociation andthe heats of chemisorption of the radicals on transition metal surfaces;the second is the calculational module for absorbatebinding energies.The third module is also a calculational module,which is used to calculate intrinsic reaction activationbarriers.With the three modules,we have made UBI-QEP calculations fully automated and performed molecule design forheterogeneous catalyst.