Non-oxidative Dehydrogenation of Ethanol on Pt/Cu(111)

The non-oxidative dehydrogenation of ethanol to acetaldehyde and hydrogen represents a key reaction for sustainable hydrogen production. While Cu(111) surfaces exhibit great selectivity but low activity, the introduction of single Pt atoms enhances the O–H bond activation. In this work, we employ computational simulations to investigate the influence of platinum coverage on ethanol adsorption strength and the ability to achieve non-oxidative dehydrogenation at different Pt loads. For each system, we calculated ethanol adsorption, simulated reflection–absorption infrared (RAIR) spectra of the key adsorbed intermediates, and characterized their structural and energetic differences. Our results reveal how increasing the Pt concentration alters the alloy's reactivity. This study contributes to a deeper understanding of structure–reactivity relationships in single-atom alloys.