The chemisorption of CO and CO₂ on zinc oxide triangular nanowires, doped with Al and Cu atoms, was studied using density functional calculations. Adsorption energies for CO on doped nanowires are higher than those for the pristine nanowire. In particular, configurations forming C-Al bonds have double the adsorption energies when compared to those in the pristine nanowire. A lower adsorption energy is found when both the CO atoms are bonded to the Al-doped ZnO nanowire. For the Cu-doped nanowire, double-bond configurations have the highest adsorption energies. CO₂ forms tri-dentate structures in the pristine nanowires. In Al-doped nanowires, we observed mono- and bi-dentate modes of adsorption, and only one configuration showed enhancement in the adsorption energy. The CO₂ prefers to bond to a Zn atom in the Cu-doped nanowire. Reductions in the band gap energy and shifts in the stretching frequency due to adsorption are also discussed.

使用密度泛函计算研究了CO和CO ₂在掺杂Al和Cu原子的氧化锌三角形纳米线上的化学吸附。掺杂纳米线上的CO吸附能比原始纳米线上的高。特别地，与原始纳米线相比，形成C-Al键的构型具有两倍的吸附能。当两个CO原子均键合到掺Al的ZnO纳米线上时，发现较低的吸附能。对于掺杂铜的纳米线，双键结构具有最高的吸附能。CO ₂在原始纳米线中形成三齿结构。在掺铝纳米线中，我们观察到单齿和双齿吸附模式，只有一种构型显示出吸附能的增强。一氧化碳₂倾向于与掺杂Cu的纳米线中的Zn原子键合。还讨论了由于吸附引起的带隙能量的减少和拉伸频率的变化。