Melting properties of Ag$_x$Pt$_{1-x}$ nanoparticles

TL;DR

This study investigates the melting behavior of Ag$_x$Pt$_{1-x}$ nanoparticles, revealing size and composition effects, and identifies an intermediate crystalline core with a liquid silver skin during melting.

Contribution

It provides atomic-scale simulation insights into the melting process of AgPt nanoparticles, highlighting the intermediate core-shell melting stage and its implications for catalysis.

Findings

Melting temperature decreases with nanoparticle size and alloy composition.

Melting involves an intermediate stage with a crystalline core and liquid silver shell.

The results challenge the assumption of faceted solid particles in catalytic reactions.

Abstract

At the nanoscale, materials exhibit unique properties that differ greatly from those of the bulk state. In the case of Ag$_x$Pt$_{1-x}$ 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 compare 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. We performed atomic scale simulations using semi-empirical potential implemented in a Monte Carlo code at constant temperature and chemical composition in canonical ensemble. We observed that the melting temperature decreases with the size (pure systems and alloys) and the composition. We show that the melting systematically passes through an intermediate stage with a crystalline core (pure platinum or mixed PtAg depending on the composition) and a pure silver liquid skin, which strongly questions the idea of having a faceted solid particle in catalytic reactions for carbon nanotubes synthesis.