Solvation enhanced long-range proton transfer in aqueous phase for glycolaldehyde hydrogenation over Ru/C catalyst.

This article presents a theoretical investigation into the catalytic hydrogenation of glycolaldehyde (GA) to ethylene glycol (EG) over a ruthenium-on-carbon (Ru/C) catalyst, emphasizing the critical role of explicit solvent water molecules in the aqueous phase. Using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, the study reveals that solvent water facilitates proton transfer via hydrogen bond networks, enhancing catalytic activity by increasing the positive charge on the Ru cluster and activating the aldehyde group. The most favorable reaction pathway in water involves a combination of direct hydrogenation (DH) by adsorbed hydrogen and proton transfer (PT) from solvent water, with the rate-determining step being the dehydration of hydroxyl species on the catalyst. These findings underscore the importance of including explicit solvation effects in modeling biomass conversion catalysts and provide insights for designing more efficient catalytic systems for sustainable chemical production.