471531 Theoretical Study on Oxidative Coupling of Methane Using MgO
The work of Ito and Lunsofrd  ignited the interest in this field when they showed that Li-doped MgO can produce ethane/ethylene from methane. The recent surge of natural gas production renewed the interest in this field. Much of the work has focused on the impact of Li-doping on MgO activity. Recently, it was suggested that the effect of Li-doping on MgO is mainly exposing under-coordinated sites that are more reactive. Schwach et al.  showed that MgO in its pure form can have appreciable activity, and that MgO morphology can greatly impact its reactivity. Despite much experimental and theoretical work on the subject, there are still many open questions. In this work, we attempt to answer some of these questions. We utilize Density Functional Theory (DFT) to study the impact of surface geometry. We also investigate dopant effect on MgO activity. BEEF-vdw exchange correlation functional is used. Results suggest that surface geometry can have a pronounced effect on methane activation. Developed scaling relations show that hydrogen binding can be used a descriptor to understand the activation process.
 Ito, T. Lunsford, J. Synthesis of ethylene and ethane by partial oxidation of methane over lithium-doped magnesium oxide Nature 314 (1985) 721 - 722
 Schwach, P. Frandsen, W. Willinger, M. Schlögl, R. Trunschke, R. Structure sensitivity of the oxidative activation of methane over MgO. Journal of Catalysis 329 (2015) 560–573
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