Intrinsic reactivity of stoichiometric IrO2(1 1 0) surface toward oxidative coupling of methane

This study investigates the oxidative coupling of methane on the IrO₂(1 1 0) surface using TPRS simulations informed by DFT-derived data. We discover that the efficiency of the IrO₂(1 1 0) surface in generating ethylene is strongly influenced by methane surface coverage. Our simulations reveal that the presence of surface hydroxyl group enhances the yield of C₂+ species from methane oxidation, but this effect is counteracted at high methane coverages due to the accelerated formation of CH₂OH. In addition, the study reveals that slight modifications in energy barriers at the branching point (C₂H₄ formation vs. CH₂OH formation) significantly affect C₂H₄(g) production from the simulation, underscoring the importance of precise energetic data for accurate catalytic reaction predictions. The results have broader implications for reactions and catalysts where branching point selectivity determines high-value product yields. Thus, combining surface science with computational analysis is crucial for accurately determining energy profiles of key steps at the branching points.