Hierarchical self-assembly of Au-nanoparticles into filaments: evolution and break.

We compare the assembly of individual Au nanoparticles in a vacuum and between two Au(111) surfaces classical molecular dynamics on a timescale of 100 ns. In a vacuum, the assembly of three nanoparticles used as seeds, initially showing decahedral, truncated octahedral and icosahedral shapes with a diameter of 1.5-1.

Coalescence of AuPd nanoalloys in implicit environments.

The optimal design of nanoparticles and nanoalloys arises from the control of their morphology which depends on the synthesis process they undergo. Coalescence is widely accepted as one of the most common synthetic mechanisms, and it occurs both in the liquid and gas phases. Coalescence is when two existing seeds collide and aggregate into a larger object.

Bringing Selectivity in H/D Exchange Reactions Catalyzed by Metal Nanoparticles through Modulation of the Metal and the Ligand Shell.

Ru and Rh nanoparticles catalyze the selective H/D exchange in phosphines using D as the deuterium source. The position of the deuterium incorporation is determined by the structure of the P-based substrates, while activity depends on the nature of the metal, the properties of the stabilizing agents, and the type of the substituent on phosphorus. The appropriate catalyst can thus be selected either for the exclusive H/D exchange in aromatic rings or also for alkyl substituents.

Pt as a promising ethanol catalyst: a first principles study.

This first-principles study predicts Pt nanoparticles as a catalyst for ethanol reactions. Starting from the adsorption properties, we shed light on the effectiveness of Pt-based nanoclusters as ethanol catalysts. First, the ethanol adsorption on Pt shows that the most stable site positions the molecule with the oxygen anchored on top of an edge, whereas CH is oriented towards the facet and the molecule remains in -symmetry.