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首页> 外文期刊>Fullerene science and technology >Active site model and the catalytic activity mechanism of the new fullerene-based catalyst-(η2-C60)Pd(PPh3)2
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Active site model and the catalytic activity mechanism of the new fullerene-based catalyst-(η2-C60)Pd(PPh3)2

机译：新型富勒烯基催化剂（η2-C60）Pd（PPh3）2的活性位点模型和催化活性机理

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摘要

A theoretical description of the adsorption of acetylene molecules on palladium-phosphine fullerene complexes has been developed based on the results of ab initio quantum chemical calculations. This process can be considered as a model of the preliminary stage of C equivalent C triple bond scission in acetylene compounds. The HF, LSDA, BPW91, B3LYP, and MP2 levels of theory with different basis sets were employed in the theoretical predictions. The calculations were performed for the cluster model of the active site. Based on the performed calculations and experimental data one can conclude that the preliminary interactions of the catalyst with the substrate facilitates the interaction of the complex substrate-catalyst with H2 by decreasing the energy barrier. The theoretical results indicate that it is to possible explain this effect without including solvent interactions into the model system.
机译：基于从头算量子化学计算的结果，已开发出乙炔分子在钯-膦富勒烯配合物上吸附的理论描述。该过程可以被认为是乙炔化合物中C当量C三键断裂的初始阶段的模型。在理论预测中采用了具有不同基础集的理论的HF，LSDA，BPW91，B3LYP和MP2水平。针对活动站点的集群模型执行了计算。基于所进行的计算和实验数据，可以得出结论，催化剂与底物的初步相互作用通过降低能垒促进了复合底物催化剂与H2的相互作用。理论结果表明，有可能在不将溶剂相互作用纳入模型系统的情况下解释这种影响。

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