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首页> 外文期刊>International Journal of Quantum Chemistry >Theoretical study of ethene hydrogenation reaction on Ir_4 tetrahedral cluster
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Theoretical study of ethene hydrogenation reaction on Ir_4 tetrahedral cluster

机译：Ir_4四面体簇上乙烯加氢反应的理论研究

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摘要

Hydrogenation reaction of ethene on free Ir_4 cluster was theoretically investigated using DFT B3LYP level of theory with LanL2Dz basis set. It was found that hydrogen molecule adsorption proceeded without an apparent transition state structure and the adsorption energy was predicted to be -93.7 kJ/mol. Two possible channel of hydrogenation reaction were investigated. Distortion of cluster frame and high values of activation energies make these channels unfavorable. It was shown that inclusion of magnesium oxide (MgO) support model in our calculations account for a considerable variation of geometric parameters of Ir_4 cluster. The bonding of a single carbon ligand to the supported tetrahedral Ir_4 cluster at the on-top site was also modeled to probe changes in geometric parameters in comparison with unsupported cluster.
机译：运用LanL2Dz基组理论的DFT B3LYP能级理论研究了乙烯在游离Ir_4簇上的加氢反应。发现氢分子的吸附没有明显的过渡态结构，吸附能预计为-93.7 kJ / mol。研究了两种可能的氢化反应途径。簇形框架的扭曲和激活能量的高值使这些通道变得不利。结果表明，在我们的计算中包含氧化镁（MgO）支持模型说明Ir_4团簇的几何参数有很大变化。还模拟了单个碳配体在顶部位点与支持的四面体Ir_4簇的键合，以探测与不支持的簇相比几何参数的变化。

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