First-principles-based embedded atom method for PdAu nanoparticles

We have developed an accurate embedded atom methodEAMpotential and employed it in the simulation of PdAu metal alloy nanoparticles

Bin Shan


Scholarcy highlights

  • We utilized the developed EAM potential in a Monte Carlo simulation of PdAu nanoparticles ranging from 55-atom¤│ nmto 5083-atom particles¤│4.5 nm
  • Our simulation results quantitatively reveal the extent of surface segregation and a strong dependence of surface morphology on the nanoparticle size
  • Bimetallic nanoparticlesNPshave been widely used in applications such as electrochemistry and surface catalysis
  • We report an extension of EAM potentials to small nanoparticles and address PdAu alloy systems
  • We have developed and parameterized an accurate EAM potential for the modeling of PdAu alloy nanoparticles
  • The influence of different factors have been presented and discussed to give insight into PdAu nanoparticle segregation

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