Designing Dual‐Site Catalysts for Selectively Converting CO2 into Methanol

Abstract The variability of CO 2 hydrogenation reaction demands new potential strategies to regulate the fine structure of the catalysts for optimizing the reaction pathways. Herein, we report a dual‐site strategy to boost the catalytic efficiency of CO 2 ‐to‐methanol conversion. A new descriptor, τ , was initially established for screening the promising candidates with low‐temperature activation capability of CO 2 , and sequentially a high‐performance catalyst was fabricated centred with oxophilic Mo single atoms, who was further decorated with Pt nanoparticles. In CO 2 hydrogenation, the obtained dual‐site catalysts possess a remarkably‐improved methanol generation rate (0.27 mmol g cat. −1 h −1 ). For comparison, the singe‐site Mo and Pt‐based catalysts can only produce ethanol and formate acid at a relatively low reaction rate (0.11 mmol g cat. −1 h −1 for ethanol and 0.034 mmol g cat. −1 h −1 for formate acid), respectively. Mechanism studies indicate that the introduction of Pt species could create an active hydrogen‐rich environment, leading to the alterations of the adsorption configuration and conversion pathways of the *OCH 2 intermediates on Mo sites. As a result, the catalytic selectivity was successfully switched.