低指标Pt晶面CO吸附位置及结合能

The Study of Bonding and Coordination Modes of CO on the Low-Index Platinum Surfaces

用从头算法,对CO在Pt(100)和Pt(111)晶面的顶位吸附进行了理论研究.研究表明:CO在Pt(100)和Pt(111)晶面顶位吸附的几何构型和振动波数不依赖晶面原子簇模型的选择.CO在两个晶面的吸附结合能分别为222kJ/mol和175kJ/mol,计算结果与近期发表的热力学实验数据吻合.

Using the ab initio,we theoretically study the adsorption of CO at the on-top site of the Pt(100) and Pt(111) surfaces in this paper.Our results indicate that calculated geometries and vibration frequencies are independent of the cluster model chosen to represent the surface.The binding energies of CO on the Pt5 cluster models and on the Pt7 cluster model are 222 kJ/mol and 175 kJ/mol, respectively.These results agree on the recently calorimetric measurements.