Intermetallics with sp-d orbital hybridisation: morphologies, stabilities and work functions of In-Pd particles at the nanoscale.

The field of intermetallic catalysts, alloying a p-block and a transition metal to form a pM-TM bimetallic alloy, is experiencing robust growth, emerging as a vibrant frontier in catalysis research. Although such materials are increasingly used in the form of nanoparticles, a precise description of their atomic arrangements at the nanoscale remains scarce. Based on the In-Pd binary as a typical pM-TM system, we performed density functional theory calculations to investigate the morphologies, relative stabilities and electronic properties of 24 Å and 36 Å nanoparticles built from the InPd, InPd and InPd compounds.

Composition-dependent chemical ordering predicted in Pt-Ag nanoalloys.

Pt-Ag nanoalloys display an astonishing chemical organization depending on their size and composition. Reversed size-dependent stabilization of ordered nanophases [J. Pirart , , 2019, , 1982-1989] has recently been shown around equiconcentration.

Melting properties of AgPt nanoparticles.

At the nanoscale, materials exhibit unique properties that differ greatly from those of the bulk state. In the case of AgPt nanoalloys, we aimed to study the solid-liquid transition of nanoparticles of different sizes and compositions. This system is particularly interesting since Pt has a high melting point (2041 K compared to 1035 K for Ag) which could keep the nanoparticle solid during different catalytic reactions at relatively high temperatures, such as we need in the growth of nanotubes.