分子取向对CO在Pd(111)面吸附的影响  

Molecular orientation effect on CO adsorption on Pd(111) surface

作　　者：孔凡杰[1] 蒋刚[1] 傅依备[2] 王和义[2] 

机构地区：[1]四川大学原子与分子物理研究所,成都610065 [2]中国工程物理研究院,四川绵阳621900

出　　处：《强激光与粒子束》2007年第5期859-862,共4页High Power Laser and Particle Beams

基　　金：国家自然科学基金委-中国工程物理研究院联合基金资助课题(10176021)

摘　　要：用基于密度泛函理论广义梯度近似下的平面波赝势方法计算了在Pd(111)晶面两种不同CO分子取向的吸附结构。计算结果表明,CO分子碳端和氧端靠近Pd(111)面的吸附能分别为-1.75,-0.28eV,碳端吸附的结构比氧端吸附能力强。因此,分子取向影响CO在Pd(111)面上的吸附,通过控制CO的取向可能减小Pd(111)的吸附进而减弱Pd(111)面CO分子的中毒。CO is known as one of the main gas for Pd alloy membrane poisoning during hydrogen permeation. A scheme is put forward to reduce CO adsorption on Pd alloy membrane by modifying the CO molecular orientation. On this basis, two structures of different molecular orientation on Pd（111） surface at 0.75 coverage of monolayer have been calculated using density functional theory. It is found that the structure with carbon near Pd（111） surface is stable while the structure with oxygen is quite difficult, therefore, controlling the orientation of CO molecule adsorbed on Pd surface may be effective to inhibit CO adsorption on Pd surface.

关 键 词：分子取向 Pd合金膜 中毒 Pd(111) CO 表面吸附 密度泛函理论 

分 类 号：O647[理学—物理化学]