CO吸附在过渡金属铂表面的微观动力学研究  

Study of Microdynamics for CO Adsorbing on Pt Low index Surfaces

作　　者：贾红英[1] 王泽新[1] 

机构地区：[1]山东师范大学化学化工与材料科学学院,济南250014

出　　处：《物理化学学报》2004年第2期144-148,共5页Acta Physico-Chimica Sinica

基　　金：山东省自然科学基金(Y2002B09)资助项目~~

摘　　要：建立了处理双原子分子-表面相互作用的推广的LEPS势.借助推广的LEPS势,系统研究了一氧化碳分子在铂低指数表面吸附的动力学特性,重现了低指数表面的分子吸附热、吸附几何及本征振动等实验数据;鉴定了某些不合理的文献信息,预测了实验尚未探测到的重要信息:预测到Pt(100)表面四重洞位的C-O伸缩振动频率为1962.60cm-1;预测到Pt(110)表面吸附态的C-O及C-Pt键长分别为115.1、147pm.On the basis of 5 MP semiempirical method used to deal with the interaction between atoms and metal surfaces,an extended LEPS potential between CO and Pt surface has been constructed.The adsorption mechanism of CO on three Pt low index surfaces was investigated by the extended LEPS potential.We reproduce well the experimental data of the adsorption sites,the adsorption geometry,the binding energy and the eigenvibration for CO on Pt surfaces.We also evaluate some unreasonable experimental data in the literatures and predict the following important information that has not been observed:on Pt (100),an 1 962.60 cm-1 frequency in fourfold hollow site; and on Pt (110),the C-O and Pt-C distances as 115.1,147 pm,respectively have been predicted.

关 键 词：一氧化碳分子 过渡金属 铂 低指数表面 吸附性质 微观动力学 催化剂 推广LEPS势 半经验方法 

分 类 号：O647.3[理学—物理化学]