The Active Site of Methanol Synthesis over Cu/ZnO/Al2O3 Industrial Catalysts

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Science  19 Apr 2012:
DOI: 10.1126/science.1219831

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One of the main stumbling blocks in developing rational design strategies for heterogeneous catalysis is that the complexity of the catalysts impairs efforts to characterize their active sites. We show how to identify the crucial atomic structure motif for the industrial Cu/ZnO/Al2O3 methanol synthesis catalyst using a combination of experimental evidence from bulk-, surface-sensitive, and imaging methods collected on real high-performance catalytic systems in combination with density functional theory calculations. The active site consists of Cu steps decorated with Zn atoms, all stabilized by a series of well-defined bulk defects and surface species that need jointly to be present for the system to work.

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