CN在Pt(100)表面吸附的密度泛函研究  

Study of CN Adsorbed on Pt(100) by Density Functional Theory

作　　者：胡建明[1] 李俊篯[1] 李奕[1] 章永凡[1] 林伟[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

出　　处：《物理化学学报》2004年第1期27-32,共6页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金(20273013);结构化学国家重点实验室基金(020051);福建省重大自然科学基金(2002F010);科技三项基金(K02012)资助项目~~

摘　　要：采用密度泛函方法,以原子簇Pt14为模拟表面,对CN自由基分子在Pt(100)表面上不同吸附位的吸附情况进行了研究.结果表明,CN分子吸附在Pt(100)面上时,通过原子C垂直吸附在表面顶位是其最佳吸附方式,CN键振动频率明显发生蓝移,与实验事实相吻合;而在桥位及四方穴位吸附时CN键振动频率均发生红移.吸附前后,CN分子的σ、π电子与底物间的电荷转移的差异决定了CN键振动频率的不同变化.The interaction of cyanide (CN) with different sites of Pt(100) surface is studied by using density functional theory (DFT).Pt14 cluster is used to simulate the surface.The present calculations show that the top site is more favorable than other adsorption sites when CN is bonded to the surface via the carbon,and the calculated C- N stretching frequency is blue shift in agreement with the experimental results.For other adsorption sites on the Pt(100) surface,the calculated C- N stretching frequencies are red shift.When CN molecule adsorbed on Pt(100),the charge transfer between the σ and π electron of CN molecule and the substrate led to the variation of CN vibrational frequency.

关 键 词：密度泛函 CN自由基分子 铂催化剂 Pt(100)表面 吸附能 振动频率 吸附方式 

分 类 号：O647.3[理学—物理化学]