Monte Carlo simulation of the surface segregation of Pt–Pd and Pt–Ir alloys with an analytic embedded-atom method

Phase-Field Modeling of Phase Transformations in Platinum-Based Alloy Nanoparticles

“…In IrPt nanoparticles, Pt enrichment was obtained at the particle surface. Our results were probably consistent with those of the Monte Carlo simulation employing the EAM potential, 13) which simulated the Pt segregation on the flat (100) and (111) surfaces of the IrPt alloy. In CuPt nanoparticles, both the energetic tight-binding Ising model (TBIM) 47) and Monte Carlo simulation employing the modified embedded-atom method (MEAM) 12) predicted Cu enrichment of the (100) and (110) surfaces caused by the low surface energy of Cu.…”

The Rh influence on the surface distribution of the ternary alloy Pt–Pd–Rh

“…Some alloys' properties of Pt-Pd and Pt-Rh, including the surface energies, surface segregation energies and surface segregation behaviors, have been calculated by Deng et al [15,30] using this model. Thus, to test the energy model for PdPt-Rh, the surface segregations of Pd-Rh have been simulated this time.…”

“…The embedded atom method (EAM) [12] is originally presented by Daw and Baskes, and then developed by Johnson and Oh [13], Zhang et al [8,9] and Baskes [14] himself. Zhang [15][16][17] alloys. All results indicate the advantage of this model, so it has been chosen as the energy model in present calculations.…”

Structural and electronic effects in bimetallic PdPt nanoparticles on TiO2 for improved photocatalytic oxidation of CO in the presence of humidity

“…First, according to thermodynamic studies, surface energy minimization should result in the formation of a palladium-rich external layer, followed by a platinum sub-layer surrounding a mixed core [43]. Secondly, during the chemical deposition, differences in terms of reduction rates between the two metals could lead to the formation of core/shell particles.…”