Dataset for Pt-Based Catalysts in Acetylene Hydrochlorination

DOI: 10.5281/zenodo.15310405
URL: https://doi.org/10.5281/zenodo.15310405

This repository contains the full dataset accompanying our study 
on Pt-based catalysts (single atoms and nanoparticles) supported on 
activated carbon for acetylene hydrochlorination under hydrogen and 
oxygen co-feeding conditions. The dataset includes DFT simulations, 
catalytic activity measurements, STEM analyses, XRD characterization, 
and O₂-TPD results. The article is available at:
https://doi.org/10.1021/acssuschemeng.5c04423

Contents
1. DFT_simulations.tgz
This compressed archive includes all structure files and output 
data from density functional theory (DFT) calculations.

Directories: Organized by system (e.g., HYDROGEN, OXYGEN,...).

Files: Standard VASP input/output files 
(POSCAR, INCAR, OUTCAR, CONTCAR, OSZICAR, etc.).

Purpose: To describe adsorption and charge transfer for single-atom models.

2. Catalytic Activity Data (CSV files)
These four .csv files report the performance of the catalysts 
after exposure to acetylene hydrochlorination with H₂ and O₂ co-feeding:

PtSA_AC - post AH+H2.csv

PtSA_AC - post AH+O2.csv

PtNP_AC - post AH+H2.csv

PtNP_AC - post AH+O2.csv

Name convention: single atom (SA), nanoparticle (NP)
activated carbon (AC), acetylene hydrochlorination (AH)

3. STEM.tgz
This archive contains results from scanning transmission 
electron microscopy (STEM) and associated analyses.

Micrographs: HAADF-STEM images of the catalysts.

EDX: Elemental maps and spectra.

Particle Size Distribution: Raw data used to quantify nanoparticle sizes.

4. XRD.tgz
This archive includes X-ray diffraction (XRD) data 
for fresh and used catalysts in .csv format.

5. O₂-TPD Results
O₂ temperature-programmed desorption data in .cv format.