Origin of Room Temperature Methanol Synthesis over Hcp‐PdMo

hydrogenation reaction is facilitated at room temperature on the surface of the hcp-PdMo intermetallic catalyst, where the adjacently arranged Pd and Mo sites play important roles in methanol synthesis. Mechanistic studies, combined with density functional theory (DFT) calculations, have demonstrated that the reaction proceeds via a reverse water-gas shift and subsequent CO hydrogenation (R&C) pathway though a Pd-assisted Mo redox mechanism at room temperature. These findings not only reveal the origin of the reaction mechanism for methanol synthesis but also open a new direction for the design of highly efficient catalysts that function under mild conditions.