摘要
吸附是重要的表面物理化学现象,其在工业实践及生活中有较多的应用。随着量子化学理论的发展及计算机技术的不断突破,采用计算化学的方法研究物质结构及化学反应已经变为现实,本文着重讲述如何采用计算化学方法研究吸附现象,在分子原子层次对吸附现象的本质进行模拟研究。
Adsorption is an important surface physical chemistry phenomenon, which has widespread applications in industrial and our daily life. As the developments of quantum chemistry and the breakthrough of the computation techniques, investigation into the material structures and chemical reactions via computational chemistry had became available. The present work elaborates the ways to investigate the adsorption phenomenon via computational chemistry for the understanding of the essence of adsorption at molecular and atomic level.
作者
冯刚
石鎏
张荣斌
卢章辉
FENG Gang;SHI Liu;ZHANG Rong-Bin;LU Zhang-Hui(College of Chemistry,Nanchang University,Nanchang 330031,China;College of Chemistry and Chemical Engineering,Jiangxi Normal University,Nanchang 330022,China)
出处
《化学教育（中英文）》
CAS
北大核心
2020年第22期89-94,共6页
Chinese Journal of Chemical Education
基金
江西省学位与研究生教育教学改革研究项目(JXYJG-2016-024,JXYJG-2015-050)
南昌大学教学改革研究课题项目(NCUJGLX-17-103)
国家自然科学基金地区项目(21763018)。
关键词
吸附
计算化学
能垒
态密度
adsorption
computational chemistry
energy barrier
density of states
