Configurational Energies of Nanoparticles Based on Metal–Metal Coordination

This is the authors' abstract. We don't add key points for this paper.

Nanoparticle sintering remains a fundamental problem in heterogeneous catalysis, motivating mechanistic studies toward mitigating deactivation of precious metal catalysts. We present a model based on the local coordination environment of metal atoms that can be used to provide total energy estimates for metal nanoparticles in a space of generic configurations. All energies are based only on a small set of density functional theory calculations of single metal atom adsorption on metal slabs. A model that can provide accurate nanoparticle energies is an important step toward the goal of understanding their sintering behavior in practical catalytic contexts.