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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dissociative Adsorption of N-2 onto Size-Selected Ti-n(+) and TinO+ (n <= 16) toward Nitrogen Fixation
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Dissociative Adsorption of N-2 onto Size-Selected Ti-n(+) and TinO+ (n <= 16) toward Nitrogen Fixation

机译：将N-2的解剖吸附在尺寸 - 选择的Ti-N（+）和TINO +（N <= 16）上朝向氮固定

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摘要

The reactivity of titanium cluster ions and their oxides with molecular dinitrogen was examined using a tandem-type mass spectrometer at a low collision energy of 0.5 eV. The clusters can adsorb dinitrogen and release a titanium atom to consume the obtained excess energy. This indicates that N-2 adsorption energy is large enough to break the titanium cluster. While the smaller clusters have relatively low reactivity, the measured reaction cross section increases with the cluster size and reaches nearly one-third of the Langevin cross section at the larger clusters. Density functional theory calculations indicate that the reaction proceeds exothermically and that molecular dinitrogen adsorbs on the clusters dissociatively. It is suggested that the energy levels of the highest occupied molecular orbitals of the titanium clusters are decisively important for N-2 activation.
机译：在0.5ev的低碰撞能量下，用串联式质谱仪研究了钛团簇离子及其氧化物与分子二氮的反应性。这些团簇可以吸附二氮并释放一个钛原子来消耗获得的多余能量。这表明N-2吸附能足够大，足以破坏钛团簇。虽然较小的团簇具有相对较低的反应性，但测得的反应截面随着团簇的大小而增加，并达到较大团簇处朗之万截面的近三分之一。密度泛函理论计算表明，反应是放热进行的，分子二氮离解吸附在团簇上。这表明，钛原子团簇的最高占据分子轨道的能级对N-2活化至关重要。

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