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.
出处
《强激光与粒子束》
EI
CAS
CSCD
北大核心
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)
