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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >H-2 adsorption on 3d transition metal clusters: A combined infrared spectroscopy and density functional study
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H-2 adsorption on 3d transition metal clusters: A combined infrared spectroscopy and density functional study

机译：H-2吸附在三维过渡金属团簇上的红外光谱和密度泛函相结合的研究

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摘要

The adsorption of H-2 on a series of gas-phase transition metal (scandium, vanadium, iron, cobalt, and nickel) clusters containing up to 20 metal atoms is studied using IR-multiple photon dissociation spectroscopy complemented with density functional theory based calculations. Comparison of the experimental and calculated spectra gives information on hydrogen-bonding geometries. The adsorption of H2 is found to be exclusively dissociative on ScnO+, V-n(+), Fe-n(+), and Co-n(+), and both atomic and molecularly chemisorbed hydrogen is present in N(i)nH(m)(+) complexes. It is shown that hydrogen adsorption geometries depend on the elemental composition as well as on the cluster size and that the adsorption sites are different for clusters and extended surfaces. In contrast to what is observed for extended metal surfaces, where hydrogen has a preference for high coordination sites, hydrogen can be both 2- or 3-fold coordinated to cationic metal clusters.
机译：使用红外多光子解离光谱并辅以基于密度泛函理论的计算，研究了H-2在一系列含有多达20个金属原子的气相过渡金属（钪、钒、铁、钴和镍）团簇上的吸附。实验光谱和计算光谱的比较提供了有关氢键几何形状的信息。发现 H2 的吸附在 ScnO+、V-n（+）、Fe-n（+） 和 Co-n（+） 上完全解离，并且原子和分子化学吸附的氢都存在于 N（i）nH（m）（+） 配合物中。结果表明，氢的吸附几何形状取决于元素组成和团簇大小，并且团簇和扩展表面的吸附位点不同。与在延伸金属表面观察到的情况相反，氢偏爱高配位点，氢可以与阳离子金属团簇配位 2 倍或 3 倍。

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