Computational Exploration of Subnano Zn and Cu Species on Cu/ZrO2: Implications for Methanol Synthesis
Aku Lempelto,
Minttu Kauppinen,
Karoliina Honkala
Abstract:Ternary Cu/Zn/ZrO 2 catalysts prepared recently using atomic layer deposition (ALD) have shown increased performance toward methanol synthesis. In the present computational study, we have investigated the structure, composition, and stability of various zinc-and copper-containing subnano size species on a zirconia support. Density functional theory calculations with minima hopping were used to sample the positioning and geometry of supported Zn x Cu y O z structures up to 8 metal atoms in total. ZnO monomeric … Show more
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