Ligand-protected metal nanoclusters provide a unique opportunity to understand catalysis due to their well-defined structures. In this talk, I will discuss our recent work in understanding the mechanisms of selective hydrogenation and hydrogen evolution reaction by thiolate-protected gold nanoclusters. We will show that the cluster surface and the interface are important for reactant access and activation, while the core atom can also directly involve in catalysis.

Computational insights into catalysis by ligand-protected nanoclusters

252nd National Meeting (2016)

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