Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO₂ to methanol

Zhu, Y.; Zheng, J.; Ye, J.; Cui, Y.; Koh, K.; Kovarik, L.; Camaioni, D. M.; Fulton, J.; Truhlar, D. G.; Neurock, M.; Cramer, C. J.; Gutiérrez, O. Y.; Lercher, J. A.
Nature Commun. 2020, 11, 5849 (doi:10.1038/s41467-020-19438-w).

Molecular interactions with both oxides and metals are essential for heterogenous catalysis, leading to remarkable synergistic impacts on activity and selectivity. Here we show that the direct link between the two phases (and not merely being together) is required to selectively hydrogenate CO₂ to methanol on catalysts containing Cu and ZrO₂. Materials consisting of isolated Cu particles or atomically dispersed Cu-O-Zr sites only catalyze the reverse water-gas shift reaction. In contrast, a metal organic framework structure (UiO-66) with Cu nanoparticles occupying missing-linker defects maximizes the fraction of metallic Cu interfaced to ZrO₂ nodes leading to a material with high adsorption capacity for CO₂ and high activity and selectivity for low-temperature methanol synthesis.