Ferrari Piero, Vanbuel Jan, Tam Nguyen Minh, Nguyen Minh Tho, Gewinner Sandy, Schöllkopf Wieland, Fielicke André, Janssens Ewald
Laboratory of Solid State Physics and Magnetism, KU Leuven, Celestijnenlaan 200D, 3001, Leuven, Belgium.
Computational Chemistry Research Group & Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam.
Chemistry. 2017 Mar 23;23(17):4120-4127. doi: 10.1002/chem.201604894. Epub 2017 Feb 22.
The interaction of carbon monoxide with platinum alloy nanoparticles is an important problem in the context of fuel cell catalysis. In this work, molybdenum-doped platinum clusters have been studied in the gas phase to obtain a better understanding of the fundamental nature of the Pt-CO interaction in the presence of a dopant atom. For this purpose, Pt and MoPt (n=3-7) clusters were studied by combined mass spectrometry and density functional theory calculations, making it possible to investigate the effects of molybdenum doping on the reactivity of platinum clusters with CO. In addition, IR photodissociation spectroscopy was used to measure the stretching frequency of CO molecules adsorbed on Pt and MoPt (n=3-14), allowing an investigation of dopant-induced charge redistribution within the clusters. This electronic charge transfer is correlated with the observed changes in reactivity.
在燃料电池催化领域，一氧化碳与铂合金纳米颗粒的相互作用是一个重要问题。在这项工作中，对气相中钼掺杂的铂簇进行了研究，以便更好地理解在存在掺杂原子的情况下铂 - 一氧化碳相互作用的基本性质。为此，通过质谱和密度泛函理论计算相结合的方法研究了铂和钼铂（n = 3 - 7）簇，从而能够研究钼掺杂对铂簇与一氧化碳反应活性的影响。此外，红外光解离光谱用于测量吸附在铂和钼铂（n = 3 - 14）上的一氧化碳分子的伸缩频率，从而可以研究簇内掺杂剂诱导的电荷重新分布。这种电子电荷转移与观察到的反应活性变化相关。
