5 years ago

Configurational Energies of Nanoparticles Based on Metal–Metal Coordination

Configurational Energies of Nanoparticles Based on Metal–Metal Coordination
Frank Abild-Pedersen, Luke T. Roling, Lin Li
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b08438

DOI: 10.1021/acs.jpcc.7b08438

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