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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。
The first order principle of density functional theory was used to study the adsorption behavior of CO on Pt (111) and Pt (100) surfaces. The adsorption heat, CO bond and C-Pt bond length, Analysis, electronic density of states were studied. By comparing the adsorption energy, chemical bond parameters and CO population, it was found that CO mainly adsorbed on the Pt site by C downward, and the C atom and Pt atom were strongly hybridized. In order to prevent platinum CO poisoning, a certain amount of oxygen can be normally filled in the fuel gas, and these oxygen react with CO to generate CO2. Calculations show that CO2 does not adsorb on Pt (111) and (100), indicating that the produced CO2 does not block the interaction between CO and Pt and does not reduce the catalytic effect of Pt.