DOI: 10.5281/zenodo.18198325
title: Dataset for Unraveling Nanoarchitectonics-Driven Metal-Support Interactions and Size Effects Governing CO Oxidation Activity of Size-Selected Pt Clusters on TiO2 and SnO2 Supports

description: This dataset contains relevant raw and processed data supporting the paper entitled:"Unraveling Nanoarchitectonics-Driven Metal-Support Interactions and Size Effects Governing CO Oxidation Activity of Size-Selected Pt Clusters on TiO2 and SnO2 Supports".Small Structures, 2026; 7:e202500702, DOI: https://doi.org/10.1002/sstr.202500702

Abstract: Herein, Ptn (n =13, 40) clusters supported on two technologically relevant supports, TiO2 and SnO2, were studied for CO oxidation under atmospheric pressure conditions. The catalytic activity was found to be directly influenced by both cluster size and support material, with Pt40/TiO2 showing the highest activity. In situ near-ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS) revealed that, in general, a higher metallicity of the clusters promotes catalytic activity. However, the final oxidation state of Pt does not solely determine the activity, which rather evolves from a combination of factors, including strong metal–support interactions (SMSI) and size-dependent effects. Ex situ XPS and ion scattering spectroscopy (ISS) measurements on used catalysts highlighted the role of SMSI, particularly in the case of SnO2, where SnO2 overgrowth was suggested to enhance chemical stability and sintering resistance, as witnessed by stability tests conducted using NAP-XPS. However, this overgrowth also limited access to active Pt sites, reducing CO adsorption and O2 activation, ultimately leading to lower catalytic activity of Ptn/SnO2 compared to TiO2-supported catalysts.

The dataset contains four folders, as described below:

"1_NAP-XPS spectra"This folder contains XPS spectra obtained in situ using near-ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS).There are four files in VAMAS format (.vms), which is a widely used standard format for XPS analysis, entitled as follows:      (i)   1_Pt13 on TiO2_all NAP-XPS spectra.vms  --> Data obtained for Pt13 clusters supported on TiO2 under different gas environments and temperatures.      (ii)  2_Pt40 on TiO2_all NAP-XPS spectra.vms  --> Data obtained for Pt40 clusters supported on TiO2 under different gas environments and temperatures.      (iii) 3_Pt13 on SnO2_all NAP-XPS spectra.vms  --> Data obtained for Pt13 clusters supported on SnO2 under different gas environments and temperatures.      (iV)  4_Pt40 on SnO2_all NAP-XPS spectra.vms  --> Data obtained for Pt40 clusters supported on SnO2 under different gas environments and temperatures.These data were used to generate Figures 3–6 in the paper.

"2_XPS & ISS spectra for Pt40 on SnO2 after TPR & NAP-XPS and as-deposited"This folder contains ex situ XPS and ion scattering spectroscopy (ISS) spectra measured for three selected Pt40/SnO2 samples: after TPR, after NAP-XPS, and as-deposited.The folder contains one file in the standard VAMAS format (.vms) for XPS and ISS analysis, entitled "XPS & ISS spectra for Pt40 on SnO2 after TPR & NAP-XPS and as-deposited.vms".These data were used to generate Figures 7 in the paper.

"3_TPR"The folder contains results on CO consumption and CO2 formation rates obtained using temperature-programmed reaction (TPR), as shown in Figure 2.Two files are provided in .csv (Comma-Separated Values) format, as follows:      (i)  TPR_CO consumption.csv      (ii) TPR_CO2 formation rates.csv

"4_Mass spectra optimized for Pt13 and Pt40 clusters selection"The folder contains representative mass spectra obtained using the cluster deposition instrument optimized for the selection and deposition of Pt13 and Pt40 clusters (Figures 1 and S1).Two files are provided in .txt format, as follows:      (i)  Mass spectrum optimized for Pt13 cluster selection.txt      (ii) Mass spectrum optimized for Pt40 cluster selection.txt