Lithium Promotes Acetylide Formation on MgO During Methane Coupling Under Non-Oxidative Conditions
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Date
2023-09-18
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Journal Article
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Abstract
A prototypical material for the oxidative coupling of methane (OCM) is Li/MgO, for which Li is known to be essential as a dopant to obtain high C₂ selectivities. Herein, Li/MgO is demonstrated to be an effective catalyst for non-oxidative coupling of methane (NOCM). Moreover, the presence of Li is shown to favor the formation of magnesium acetylide (MgC₂), while pure MgO promotes coke formation as evidenced by solid-state ¹³C NMR, thus indicating that Li promotes C−C bond formation. Metadynamic simulations of the carbon mobility in MgC₂ and Li₂C₂ at the density functional theory (DFT) level show that carbon easily diffuses as a C₂ unit at 1000 °C. These insights suggest that the enhanced C₂ selectivity for Li-doped MgO is related to the formation of Li and Mg acetylides.
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published
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62 (38)
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Wiley-VCH
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Subject
Active Sites; C-H Activation; Li-Doped MgO; Metal Acetylide; Methane Coupling
Organisational unit
03872 - Copéret, Christophe / Copéret, Christophe