Abstract

MEERHOLZ, Kyle et al. Thermodynamics of the Atomic Distribution in Pt₃Pd₂, Pt₂Pd₃ and their Corresponding (111) Surfaces. S.Afr.j.chem. (Online) [online]. 2021, vol.74, pp.36-41. ISSN 1996-840X.  http://dx.doi.org/10.17159/0379-4350/2021/v74a7.

In this study, we have developed solid-state models of platinum and palladium bimetallic catalysts, Pt₃Pd₂ and Pt₂Pd₃, which are rapidly thermally annealed at 800 °C. These models were constructed by determining all the unique atomic configurations in a 2x2x1 supercell, using the program Site-Occupation Disorder (SOD), and optimized with the General Utility Lattice Program (GULP) using Sutton-Chen interatomic potentials. Each catalyst had 101 unique bulk models that were developed into surface models, which were constructed using the two-region surface technique before the surface energies were determined. The planes and compositions with lowest surface energies were chosen as the representative models for the surface structure of the bimetallic catalysts. These representative models will now be used in a computational study of the HyS process for the production of hydrogen.

Keywords : HyS process; platinum; palladium; solid-state; catalyst; Site-Occupation Disorder.

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