Lithium Promotes Acetylide Formation on MgO During Methane Coupling Under Non‐Oxidative Conditions Article Swipe

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Oxidative coupling of methane Acetylide Chemistry Methane Lithium (medication) Density functional theory Catalysis Dopant Selectivity Magnesium Carbon fibers Oxidative phosphorylation Inorganic chemistry Photochemistry Doping Organic chemistry Materials science Computational chemistry Endocrinology Biochemistry Medicine Optoelectronics Composite material Composite number

Seraphine B. X. Y. Zhang , Quentin Pessemesse , Zachariah J. Berkson , Alexander P. van Bavel , Andrew D. Horton , Pierre‐Adrien Payard , Christophe Copéret ·

YOU? · · 2023 · Open Access · · DOI: https://doi.org/10.1002/ange.202307814 · OA: W4385217320

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 C 2 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 (MgC 2 ), while pure MgO promotes coke formation as evidenced by solid‐state 13 C NMR, thus indicating that Li promotes C−C bond formation. Metadynamic simulations of the carbon mobility in MgC 2 and Li 2 C 2 at the density functional theory (DFT) level show that carbon easily diffuses as a C 2 unit at 1000 °C. These insights suggest that the enhanced C 2 selectivity for Li‐doped MgO is related to the formation of Li and Mg acetylides.