Citation: Lorena Vega, Hristiyan A. Aleksandrov, Konstantin M. Neyman. Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications[J]. Chinese Journal of Catalysis, ;2019, 40(11): 1749-1757. doi: S1872-2067(19)63362-0 shu

Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications

a Departament de Ciència dels Materials i Química Física & Institut de Química Teòrica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain;
b Faculty of Chemistry and Pharmacy, University of Sofia, 1126 Sofia, Bulgaria;
c Institució Catalana de Recerca i Estudis Avançats (ICREA), 08010 Barcelona, Spain

Received Date: 2 March 2019
Revised Date: 6 April 2019

Pd-Rh nanoparticles are known to easily undergo surface restructuring in reactive environment. This study quantifies, with the help of density functional (DFT) calculations and a novel topological approach, atomic ordering and surface segregation effects in Pd-Rh particles with compositions 1:3, 1:1 and 3:1 containing up to 201 atoms (ca. 1.7 nm). The obtained data are used to reliably optimise energetically preferred atomic orderings in inaccessible by DFT Pd-Rh particles containing thousands of atoms and exhibiting sizes exceeding 5 nm, which are typical for catalytic metal particles. It is outlined, how segregation effects on the surface arrangement of Pd-Rh nanoalloy catalysts induced by adsorbates can be evaluated in a simple way within the present modelling setup.
- Density functional calculations,
- Atomic ordering,
- Pd-Rh nanoparticles,
- Size relevant
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