Agustin Salcedo^1*, Anastassia N. Alexandrova^2,3, David Loffreda^1*, Carine Michel^1*

1 ENS de Lyon, CNRS UMR 5182, Laboratoire de Chimie UMR CNRS 5182, 46 Allée d'Italie, 69364 Lyon, France

2 Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095, USA

3 California NanoSystems Institute, Los Angeles, CA, 90095, USA

* Corresponding authors emails: agustin.salcedo@ens-lyon.fr, david.loffreda@ens-lyon.fr, carine.michel@ens-lyon.fr

DOI10.24435/materialscloud:sw-3c [version v1]

Publication date: Jan 29, 2024

How to cite this record

Agustin Salcedo, Anastassia N. Alexandrova, David Loffreda, Carine Michel, The role of oxidizing conditions in the dispersion of supported platinum nanoparticles explored by ab initio modeling, Materials Cloud Archive 2024.17 (2024), https://doi.org/10.24435/materialscloud:sw-3c

Description

Achieving fine control over the dispersion of supported platinum nanoparticles (Pt) is a promising avenue to enhance their catalytic activity and selectivity. Experimental observations suggest that exposing ceria-supported Pt nanoparticles to O₂ at 500 °C promote their dispersion into smaller particles and eventually single atoms. In the associated paper we have combined several approaches and types of models in a consistent atomistic framework to evaluate the relative stability of ceria-supported Pt as a function of the degree of oxidation of Pt and of the particle size, ranging from single atoms to nanoparticles of 1.5 nm of diameter.

Materials Cloud sections using this data

Files

File name	Size	Description
FIGURE_S1.zip MD5md5:cc9827056e9d955b7501b88ba56dc0e7	27.4 KiB	CONTCAR and INCAR files for structures in Figure S1 of the associated paper
FIGURE_S2.zip MD5md5:cfd3809697d4f51d8efbbaead2cb8445	14.3 KiB	CONTCAR and INCAR files for structures in Figure S2 of the associated paper
FIGURE_S3.zip MD5md5:e3580567925a912027956e1bb9943565	10.2 KiB	CONTCAR and INCAR files for structures in Figure S3 of the associated paper
FIGURE_S4.zip MD5md5:7f0d1e03d2871adda83f6c0e00a61405	35.2 KiB	CONTCAR and INCAR files for structures in Figure S4 of the associated paper
FIGURE_S5.zip MD5md5:3c4c0cedb2c47ff65165cfdcfd064b31	77.8 KiB	CONTCAR and INCAR files for structures in Figure S5 of the associated paper

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External references

Keywords

Platinum Cerium oxide DFT+U