Abstract
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.
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