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Second Nearest-Neighbor Modified Embedded-Atom Method Interatomic Potentials for Pt/Pd-Based Ternary Systems
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DOI：10.1007/s12540-025-02188-z.png)
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Abstract
En 中文
Alloying noble metals such as Pt and Pd with transition metals is a widely employed strategy for enhancing the performance and stability of nanoparticle catalysts. To establish a computational framework for systematically examining those alloying effects, interatomic potentials were developed for the Al–Cu binary system and for Pt- and Pd-based ternary systems (Pt–M1–M2 or Pd–M1–M2, M = Al, Co, Cu, Fe, Mo, Ni, Ti, V) within the second-nearest-neighbor modified embedded-atom method formalism. The Al–Cu potential was optimized against DFT-predicted formation energies, lattice parameters, and bulk moduli, in addition to experimentally measured solid-solution lattice parameters and liquid enthalpies of mixing. The ternary potentials were constructed using a similarity-based averaging scheme and validated against DFT calculations. Using the developed potentials, off-lattice kinetic Monte Carlo simulations were performed to compare the degradation behavior of PtNi and Pt2NiCu nanoparticles. The results show that Pt2NiCu nanoparticles dissolve substantially more slowly than PtNi, primarily due to Cu’s higher oxidation resistance and its ability to suppress interlayer diffusion. Beyond this case study, the developed potentials can be broadly applied to investigate the durability and atomic-scale degradation behavior of a wide range of multicomponent Pt- and Pd-based alloys.
Keywords:
2NN MEAM
Pt-based alloy
Pd-based alloy
Al–Cu system
Kinetic Monte Carlo
Nanoparticle degradation
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