Activation of CO<sub>2</sub> and CH<sub>4</sub> on MgO surfaces: mechanistic insights from first-principles theory
Meghna A. Manae, Lakshay Dheer, S. Rai, Sharan Shetty, Umesh V. Waghmare
Abstract
Using DFT calculations, we propose O-terminated (111) surface of MgO as a suitable catalyst for Oxidative Coupling of Methane as it cleaves 3 C—H bonds in CH 4 , and interacts weakly with CO 2 , a byproduct, thus avoiding poisoning via MgCO 3 formation.
Topics & Concepts
CatalysisReactivity (psychology)Density functional theoryChemistryAdsorptionMethaneCarbonateOxygenOxidative coupling of methaneChemical physicsPhysical chemistryInorganic chemistryComputational chemistryOrganic chemistryAlternative medicinePathologyMedicineCatalysis and Oxidation ReactionsCarbon dioxide utilization in catalysisCatalytic Processes in Materials Science