The semi-hydrogenation of alkynols to enols is a crucial process in the production of
pharmaceuticals, agrochemicals, fragrances, and flavors that involves a complex set of …

Metal clusters (MCs), a special species of ultrafine metal nanoparticles with dimensions
below 2 nm, serve as highly active catalysts for a broad spectrum of chemical reactions, but …

The precise size-controlled formation of palladium (Pd) nanoclusters with size-dependent
catalytic activity was achieved through a cage confinement strategy. In this process, three …

Polymer‐supported PdCu alloy nanoparticles with a palladium to copper atom ratio of 1
have been synthesized upon:(i) Coordination of palladium/copper acetate to 2, 2'‐bipyridine …

The catalytic oxidation of benzyl alcohol with O 2 is a promising option for the production of
benzaldehyde, from both environmental and economical viewpoints. In particular, highly …

The preferred location and the corresponding energetics of zeolite-embedded single metal
atoms and small metal particles are hot topics within active site optimization and catalyst …

Molecular dynamics simulations based on density functional theory were employed to
investigate the fate of a hydrogen molecule shot with different kinetic energy toward a …

The selective hydrogenation of Ctriple bondC to C= C bonds is an important step, yet
remains to be a great challenge in chemical industry. In this study, we have revealed the …

The reactivity pattern of the MnO 2 catalyst in the selective aerobic oxidation of benzyl
alcohol is assessed by density functional theory (DFT) analysis of adsorption energies and …

Density functional theory calculations were employed to investigate the nucleation and
growth of small palladium clusters, up to Pd9, into a microcavity of the porous hyper-cross …