Researchers of the Nanoscience Center (NSC) at the University of Jyväskylä, Finland, and in the Xiamen University, China, have discovered how copper particles at the nanometre scale operate in modifying a carbon–oxygen bond when ketone molecules turn into alcohol molecules. Modification of the carbon–oxygen and carbon–carbon bonds found in organic molecules is an important intermediate stage in catalytic reactions, where the source material is changed into valuable end products.
Understanding the operation of catalysts at the level of the atomic structure of a single particle makes it possible to develop catalysts into desired directions, such as making them efficient and selective for a specific desired end-product.
The study was published in ACS Nano (“Atomically Precise, Thiolated Copper–Hydride Nanoclusters as Single-Site Hydrogenation Catalysts for Ketones in Mild Conditions”). In Finland, the study was led by Academy Professor Hannu Häkkinen.
The catalytic copper particles used in the study were made and structurally characterized at the Xiamen University, and their operation in changing a strong carbon–oxygen bond in a hydrogenation reaction was studied by the researchers of the Nanoscience Center (NSC) at the University of Jyväskylä in computer simulations.
The precise atomic structure of the copper particles was determined through X-ray diffraction and nuclear magnetic resonance (NMR) spectroscopy. The particles were found to contain 25 copper atoms and ten hydrogens, and there were 18 thiols protecting the surface of the particle.
While the experimental work in Xiamen revealed its excellent performance in catalytic hydrogenation of ketones, the simulations predicted that the hydrogens bound to the copper core of the particle act as a hydrogen storage, which releases two hydrogen atoms to the carbon–oxygen bond during a reaction.

Image Credit:  Sami Malola, University of Jyväskylä


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