Dual experimental and computational approach to elucidate the effect of Ga on Cu/CeO2–ZrO2 catalyst for CO2 hydrogenation

Cu–Ga catalysts are potential candidates for activating the selective and stable hydrogenation of carbon dioxide to methanol dimethyl ether. This work explores structure–function relationship in specific Cu–Ga/CeO 2 –ZrO with different Ga loadings. Combining experiments density functional theory calculations, we find most well-balanced interphase (structure) promote mechanistic pathways reaction (function). The yielded highest selectivity desired products when Cu amounts were equal. experimental calculations demonstrated that is formed through carboxyl pathway on catalyst, while promotes formate pathway. Consequently, productivities both ether enhanced. results match well theoretical calculations. Comparing our other Ga-promoting systems, also prove achieves better balance than Ni Co. • An modeling study effect catalyst CO reduction. Experiments performed a set Cu-Ga contents. tested hydrogenation, demonstrating promoting Ga. Ab initio showed activates stabilizes intermediates. Our correlate observations terms performance.