Catalytic activity of bimetallic nanoparticles M@Pd (M = Ni, Cu, Ag, Pt, Au) in deoxygenation of carboxylic acids: a quantum chemical evaluation

The key intermediates and transition states of the mechanisms of propionic acid decarbonylation and decarboxylation on icosahedral monometallic nanoclusters Pd 55 and bimetallic core—shell nanoparticles M 13 @Pd 42 (M = Ni, Cu, Ag, Pt, Au) were simulated in terms of the density functional theory wit...

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