Ni(100)表面吸附SO_2的密度泛函研究  

A Density Functional Theory Study of SO_2 Adsorption on the Ni(100) Surface

作　　者：李奕[1] 胡建明[1] 丁开宁[1] 陈文凯[1] 李俊篯[1] 

机构地区：[1]福州大学化学化工学院结构化学国家重点实验室,福州350002

出　　处：《Chinese Journal of Structural Chemistry》2004年第10期1195-1200,共6页结构化学（英文）

基　　金：国家自然科学基金(No.2997306;20303002);福建省重大自然科学基金(No. 2002F010);结构化学国家重点实验室基金(No.020051)资助项目

摘　　要：以原子簇Ni14为模拟表面,采用DFT/B3LYP方法研究了二氧化硫(SO2)分子在Ni(100)表面的吸附构型、能量、电荷及态密度。结果表明,SO2分子通过S原子平铺吸附在Ni(100)的桥位最有利,计算结果与实验相符。电荷密度及态密度分析表明,Ni原子的d轨道与SO2分子的空p轨道之间存在明显的s-p作用和电荷转移,这一作用可能导致SO2分子发生解离。The adsorption of SO2 on the Ni(001) surface has been studied by using cluster models with density functional theory (DFT)/B3LYP method. The optimization of geometry, calculation of the adsorption energy, net charge and density of state have been performed. For Ni(100) surface, the most stable structure is that SO2 is absorbed with its molecular plane nearly parallel to the surface and the S atom located in the bridge site. This result is in good agreement with that in experiment. The interaction of sigma-pi* between the 3d orbital of Ni and SO2 pi* orbital leads to the decomposition of SO2 molecule.

关 键 词：二氧化硫 镍 表面吸附 密度泛函 酸雨 吸附构型 能量 电荷 态密度 

分 类 号：O647.3[理学—物理化学]