Aldehyde Hydrogenation by Pt/TiO₂ Catalyst in Aqueous Phase: Synergistic Effect of Oxygen Vacancy and Solvent Water.

ABSTRACT: The aldehyde hydrogenation for stabilizing and upgrading biomass is typically performed in aqueous phase with supported metal catalysts. By combining density functional theory calculations and ab initio molecular dynamics simulations, the model reaction of formaldehyde hydrogenation with a Pt/TiO₂ catalyst is investigated with explicit solvent water molecules. In aqueous phase, both the O vacancy (Ov) on support and solvent molecules could donate charges to a Pt cluster, where the Ov could dominantly reduce the Pt cluster from positive to negative. During the formaldehyde hydrogenation, the water molecules could spontaneously protonate the O in the aldehyde group by acid/base exchange, generating the OH* at the metal-support interface by long-range proton transfer. By comparing

SUBMITTER: Cao W 

PROVIDER: S-EPMC9875238 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature