中文摘要：

用第一性原理密度泛函理论研究了CO在Pt（111）、Pt（100）面上的吸附行为,并对吸附体系的吸附热、C-O键和C-Pt键的键长、布居数分析、电子态密度进行了研究。经比较吸附能、化学键参数和CO布居数,发现在CO主要以C朝下的方式吸附在Pt位,C原子与Pt原子间发生了强烈的杂化作用。为防止铂CO中毒,一般可采用在燃料气中充入一定量的氧气,这些氧气与CO反应生成CO2。计算表明,CO2不会在Pt（111）与（100）上面吸附,从而表明生成的CO2不会阻挡CO与Pt的作用,不会降低Pt的催化效应。

英文摘要：

Using density functional theory,the adsorption of CO on the Pt（111）,Pt（100）surface were investigated.The adsorption energy,bond lengths of C-O,C-Pt,Pt-Pt,population analysis and density of state（DOS）were calculated.The results showed that the most stable mode is C-down on the Pt（111）,Pt（100）surface,and there are orbital hybridizations between the orbits of C and Pt atoms.Generally to prevent platinum poisoning,a certain amount of oxygen can be used in the fuel gas,and the oxygen will react with CO to generate CO2.The calculation results show that CO2 can not be adsorbed on Pt（111）and（100）surfaces,which indicates that the generated CO2 will not stop the reaction between CO and Pt,thus will not reduce the catalytic effect of Pt.