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Atomistic simulations on the carbidisation processes in Pd nanoparticles.

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This summary is machine-generated.

This study reveals that carbon atoms preferentially form interstitial palladium carbide nanoparticles through the [111] facet. Higher carbon concentrations lead to surface-based reactions, limiting interstitial carbide formation.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Palladium carbide nanoparticles (PdC NPs) are crucial in catalysis.
  • Understanding carbon incorporation mechanisms in Pd NPs is essential for controlling their properties.

Purpose of the Study:

  • To investigate the formation mechanisms of interstitial PdC NPs using DFT calculations.
  • To examine the behavior of Pd NPs under increasing carbon concentrations.
  • To determine the thermodynamic favorability of carbon migration and interstitial carbide formation.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Analysis of activation energy barriers for carbon incorporation via different facets ([111] and [100]).
  • Investigation of interstitial diffusion pathways and their dependence on carbon concentration.

Main Results:

  • Carbon incorporation into Pd octahedral interstitial sites occurs preferentially via the [111] facet with lower activation energy (19.3-35.7 kJ mol⁻¹).
  • Higher activation energy barriers (124.5-127.4 kJ mol⁻¹) were observed for the [100] facet.
  • Interstitial diffusion favors subsurface sites with limited mobility towards the NP core.
  • Exothermic carbidisation reactions occur up to 11-14% carbon concentration, becoming endothermic at higher concentrations.

Conclusions:

  • DFT simulations confirm a maximum carbon concentration limit in Pd carbide NPs, consistent with experimental observations.
  • The study elucidates the preferential formation of interstitial carbides at low carbon concentrations and surface segregation at high concentrations.
  • Findings provide a foundation for further computational studies on Pd carbides in directed catalysis.