过渡金属表面反应能量学计算系统的开发(英文)

Development of Calculation System for Reaction Energytics on Transition Metal Surfaces

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 。

The software for calculating for reaction energyt ics on transition metal surfaces was programmed using Visual Basic 6.0 and Access7. 0 based on the unity bond index-quadratic exponential potential (UBI-QEP) meth od . The software includes three function modules: the first is data query module,w hich is used to search the gas-phase bond energy of dissociation and the heats of chemi sorption of the radicals on transition metal surfaces; the second is the calcula tional module for absorbate binding energies; the third module is also a calcula tional module, which is used to calculate intrinsic reaction activation barriers . With the three modules,we have made UBI-QEP calculations fully automated and pe rformed molecule design for heterogeneous catalyst.