Selectivity of synthesis gas conversion to C2+ oxygenates on fcc (111) transition metal surfaces

Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C₂₊ oxygenates. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.