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
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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，-0.28 eV，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。Abstract: 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.
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Key words:
- molecular orientation /
- pd alloy membrane /
- poisoning /
- pd(111) /
- co /
- surface adsorption /
- density functional theory
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