Highly Dispersed Pd@ZIF‐8 for Photo‐Assisted Cross‐Couplings and CO₂ to Methanol: Activity and Selectivity Insights

Abstract

Our study unveils a pioneering methodology that effectively distributes Pd species within a zeolitic imidazolate framework‐8 (ZIF‐8). We demonstrate that Pd can be encapsulated within ZIF‐8 as atomically dispersed Pd species that function as an excited‐state transition metal catalyst for promoting carbon–carbon (C–C) cross‐couplings at room temperature using visible light as the driving force. Furthermore, the same material can be reduced at 250 °C, forming Pd metal nanoparticles encapsulated in ZIF‐8. This catalyst shows high rates and selectivity for carbon dioxide hydrogenation to methanol under industrially relevant conditions (250 °C, 50 bar): 7.46 molmethanol molmetal−1 h−1 and >99%. Our results demonstrate the correlations of the catalyst structure with the performances at experimental and theoretical levels.