A new strategy for designing efficient bifunctional heterogeneous catalysts for the water-gas-shift (WGS) reaction (CO + H₂O → CO₂ + H₂) is presented. We avoid conflicting tasks that require ∗OH or ∗O from dissociated water to adsorb on and then desorb from the substrate of a catalyst. Instead, the CO on metal directly obtains OH from water that is connected by weak hydrogen bonds to the substrate. The task of the substrate is to efficiently channel ∗H on its surface and release them as H₂ gas. Experimental and theoretical results show that bifunctional catalysts with weakly reactive substrates have significantly higher CO conversion rates compared with highly reactive substrates that follow either the LH-associative or LH-redox process.

提出了一种设计有效的双功能多相催化剂用于水煤气变换（WGS）反应（CO + H ₂ O→CO ₂  + H ₂）的新策略。我们避免了相互冲突的任务，这些任务需要从解离的水中吸附* OH或* O才能吸附到催化剂的底物上，然后从催化剂的底物上解吸。取而代之的是，金属上的CO从水中通过弱氢键连接到基材上直接获得OH。基材的任务是有效地在表面上引导* H并将其释放为H ₂气体。实验和理论结果表明，与采用LH-缔合或LH-氧化还原工艺的高反应性底物相比，具有弱反应性底物的双功能催化剂具有更高的CO转化率。