Molecular Dynamics Simulations of Supported Pt Nanoparticles with a Hybrid Sutton–Chen Potential

Abstract

Understanding the physical and chemical behavior of supported nanoscale catalysts is of fundamental and technological importance. However, their behavior remains poorly understood, in part due to their complex, dynamical structure and the nature of interactions at the nanoscale. We found previously that real-time ab initio finite temperature DFT simulations provide fundamental insights into the dynamic and electronic structure of nanoparticles. Unfortunately, such first-principles calculations are very computationally intensive. To make such simulations more feasible, we have developed a hybrid version of the classical Sutton–Chen model potential which is orders of magnitude more efficient. This potential is parametrized to previous DFT/MD simulations and accounts for many-body effects induced by the support. The model is applied to Pt10,20 nanoparticles supported on a model γ-Al2O3 surface. In addition to the thermal variation of the internal structure, the model also predicts diffusion coefficients and ...