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首页> 外文期刊>Chemistry: A European journal >Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO](+/0/-) (M = Sc-Zn)
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Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO](+/0/-) (M = Sc-Zn)

机译：过渡金属掺杂的氧化镁簇[MMgO]（+ / 0 /-）（M = Sc-Zn）介导的甲烷和二氧化碳的活化

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摘要

The reaction enthalpies for the activation of CH4 and CO2 mediated by heteronuclear magnesium oxide clusters [MMgO](+/0/-) (M = Sc-Zn) in different charge states have been systematically evaluated by means of density functional theory (DFT). Thermodynamic trends have been elucidated. Regarding the activation of methane, those mixed cluster oxides that contain a late 3d transition metal are in general more promising; in contrast, clusters doped with an early 3d transition metal are predicted to be more suitable for CO2 activation. The effects of the charge of the cluster and the oxidation states of the metals M towards both the activation of CH4 and of CO2 have also been addressed. Promising reagents, such as [MMgO2](+) (M = Cu, Zn) for methane activation, are recommended based on a systematic and comprehensive analysis of thermodynamic and kinetic properties. Finally, based on the evaluation of the individual reactions, the task of identifying "simple" reagents with a single reactive site that could mediate efficiently the industrially important coupling of CH4 and CO2 to CH2CO seems extremely challenging.
机译：借助密度泛函理论（DFT），系统地评估了在不同电荷状态下由异核氧化镁簇[MMgO]（+ / 0 /-）（M = Sc-Zn）介导的CH4和CO2活化反应焓。 。热力学趋势已经阐明。关于甲烷的活化，通常含有较晚的3d过渡金属的混合簇状氧化物更有希望。相反，预计掺杂有早期3d过渡金属的簇更适合CO2活化。还研究了簇电荷和金属M的氧化态对CH4和CO2活化的影响。基于对热力学和动力学性质的系统分析，建议使用有前途的试剂，例如[MMgO2]（+）（M = Cu，Zn）进行甲烷活化。最后，基于对单个反应的评估，鉴定具有单个反应位点的“简单”试剂可以有效介导CH4和CO2与CH2CO在工业上重要的偶联的任务看来非常具有挑战性。

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