物理化学学报2004，Vol.20Issue(z1)：1045-1054,10.
金属氧化物表面化学吸附和反应的量子化学簇模型方法研究
Cluster Modeling of Chemisorption and Reactions on Metal Oxide Surfaces
摘要
Abstract
The research on the cluster modeling of chemisorption and reactions on metal oxide surfaces in our group has been reviewed. Three principles, namely, neutrality principle, stoichiometrical principle and coordination principle were proposed for building up cluster models of metal oxides. Good correlation between the topologic parameters Nc (βc), Na (βa) and Nd (βd) with the stability of clusters has been shown. The problem of how the ways of embedding affect the calculated electronic properties of the substrate clusters and the adsorption properties has been investigated. Based on these, we proposed an SPC model, which is a stoichiometric cutout cluster embedded in a spherically expanded point charge surrounding with charges being self-consistently determined. We have successfully applied the SPC model to a variety of important systems, including H2/ZnO, O/MgO, NO/MgO,N2O / MgO, N2O / Li / MgO, CO / MgO and CO / NiO.关键词
簇模型方法/氧化物/化学吸附/表面反应/量子化学Key words
Cluster modeling/Oxide/Chemisorption/Surface reaction/Quantum chemistry分类
化学化工引用本文复制引用
徐昕,吕鑫,王南钦,张乾二..金属氧化物表面化学吸附和反应的量子化学簇模型方法研究[J].物理化学学报,2004,20(z1):1045-1054,10.基金项目
国家自然科学基金(20021002,29973031)、国家科技部(2001CB610506)、国家教育部高等学校优秀青年教师教学科研奖励计划及福建省自然科学基金(2002F010)资助项目 （20021002,29973031）
