CO吸附于PtRu合金(100)面上的DFT理论研究

采用DFT方法对CO吸附在PtRu(100)表面的吸附行为进行系统性的研究，分析了键参数及电子结构．结果表明Ru的加入确实能削弱CO在合金上的吸附并且活化CO分子．当Ru的含量达50％时，PtRu催化剂抗CO中毒能力最强．另外CO分子在合金表面的吸附还和其吸附位及表面原子排布有关，CO吸附在Pt上较吸附于Ru上更强，吸附位周围分布Ru较分布Pt更促进CO分子的活化．

DFT Study of the Adsorption of CO on (100) Surface of PtRu Alloy

In this work, we present results of a periodic density-functional theory study of the adsorption of carbon monoxide (CO) on (100) surface of platinum, ruthenium and a series of Platinum-Ruthenium alloys. The surfaces are modeled as two layers, atom Ru substitute atom Pt according to strict symmetry at different atom ratio. The binding energies and geometries of CO are computed. We find that the mixing of Pt by Ru actually could weak the interaction of CO with Pt atom and could activate the CO molecular. When the composition of Ru in PtRu alloy attain to 50%, the alloy possess the best performance of resisting CO poison. What more, we also find the atom arrangement on the surface and the adsorbed site put the influence on the adsorption of CO on the alloy. CO molecule is more like to adsorb on the Pt atom comparing to Ru site. When the Ru atoms distribute around the adsorbed site, the CO molecular are opt to be activated.