Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations

Robert Slapikas, Ismaila Dabo, Susan B. Sinnott

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The durability of platinum nanoparticles is investigated to determine the way in which particle size and oxygen coverage affect their reconstruction under gas-phase conditions and in oxidizing environments. Classical molecular dynamics simulations are performed using the third-generation charge-optimized many-body potential, and the findings are compared to experimental measurements. The diameters of the platinum nanoparticles range from 1.35 nm to 11.29 nm, and they are examined at temperatures of 300, 450, and 600 K. While these simulations indicate that the reconstruction of the oxidized nanoparticles becomes more pronounced as the temperature increases, some of the non-oxidized nanoparticles reconstruct with unexpectedly fast kinetic rates at 450 K and 600 K. As the adsorbed oxygen coverage increases, the simulations predict a decrease in nanoparticle stability and an increase in subsurface oxidization. These findings quantify the influence of oxygen and temperature on oxidized platinum nanoparticles' stability, which are essential to heterogeneous and homogeneous catalysis.

Original languageEnglish (US)
Article number111364
JournalComputational Materials Science
StatePublished - Jun 15 2022

All Science Journal Classification (ASJC) codes

  • General Computer Science
  • General Chemistry
  • General Materials Science
  • Mechanics of Materials
  • General Physics and Astronomy
  • Computational Mathematics


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