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Active sites for CO2 hydrogenation to methanol on Cu/ZnO catalysts

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Science  24 Mar 2017:
Vol. 355, Issue 6331, pp. 1296-1299
DOI: 10.1126/science.aal3573

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Metal-oxide synergy

The hydrogenation of carbon dioxide is a key step in the industrial production of methanol. Catalysts made from copper (Cu) and zinc oxide (ZnO) on alumina supports are often used. However, the actual active sites for this reaction—Zn-Cu bimetallic sites or ZnO-Cu interfacial sites—are debated. Kattel et al. studied model catalysts and found that ZnCu became as active as ZnO/Cu only after surface oxidation formed ZnO. Theoretical studies favor a formate intermediate pathway at a ZnO-Cu interface active site.

Science, this issue p. 1296

Abstract

The active sites over commercial copper/zinc oxide/aluminum oxide (Cu/ZnO/Al2O3) catalysts for carbon dioxide (CO2) hydrogenation to methanol, the Zn-Cu bimetallic sites or ZnO-Cu interfacial sites, have recently been the subject of intense debate. We report a direct comparison between the activity of ZnCu and ZnO/Cu model catalysts for methanol synthesis. By combining x-ray photoemission spectroscopy, density functional theory, and kinetic Monte Carlo simulations, we can identify and characterize the reactivity of each catalyst. Both experimental and theoretical results agree that ZnCu undergoes surface oxidation under the reaction conditions so that surface Zn transforms into ZnO and allows ZnCu to reach the activity of ZnO/Cu with the same Zn coverage. Our results highlight a synergy of Cu and ZnO at the interface that facilitates methanol synthesis via formate intermediates.

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