Investigating the Role of UiO‐68 Supported N‐Heterocyclic Carbene‐Based Metal‐Hydrides for CO Hydrogenation to Methanol

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Methanol synthesis typically occurs using syngas (CO, CO 2 , and H 2 ) over Cu/ZnO/Al 2 O 3 catalyst. However, this process involves a lot of ambiguities related to the nature of active site, the relative role of CO and CO 2 , the importance of metal‐support interaction and the true source of C in methanol. Motivated by these challenges, it is computationally studied UiO‐68 supported N‐heterocyclic carbene‐based coinage metal hydrides (NHC‐M(I)‐H) as single‐atom catalysts for methanol synthesis, focusing specifically on CO hydrogenation as a simplified and efficient route. The study confirms that NHC‐Cu(I)‐H can catalyze methanol synthesis with CO as the only C source. Hence, it can eliminate CO 2 from the reaction mixture which will otherwise complicate product separation due to water formation. Moreover, methanol synthesis from CO is more hydrogen‐efficient and energy saving compared to that from CO 2 . The calculated activation barrier of methanol synthesis from CO over UiO‐68 supported NHC‐Cu(I)‐H catalyst is lower than those reported for methanol synthesis from CO 2 over various Cu‐surfaces and nobel metal‐based catalysts. Overall, the study demonstrates that CO hydrogenation over UiO‐68 supported NHC‐Cu(I)‐H is not only a viable and efficient route for methanol production but also provides an attractive alternative to traditional Cu/ZnO/Al 2 O 3 ‐based systems.

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