READ ME FILE For 'Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis'

Dataset DOI: https://doi.org/10.5258/SOTON/D2749
ReadMe Author: Peter Wells, University of Southampton
This dataset supports the publication:
Lucy G Costley-Wood, Khaled Mohammed, Marina Carravetta, Donato Decarolis, Alexandre Goguet, Apostolos Kordatos, Reza Vakili, Haresh Manyar, Erin McPake, Chris - Kriton Skylaris, Paul Thompson,  Emma K Gibson, Peter P. Wells
Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis'
ChemCatChem
DOI:10.1002/cctc.202300870

Data supporting figures in the main text and ESI.

Files: 'simpson_calcs_data1.fid', 'simpson_calcs_data2.fid', 'simpson_calcs_data3.fid', 'simpson_calcs_matlab.m'
Description: Raw data for simpson calculations and matlab script for NMR Electric Field Gradient Calculations, related to Figure SI 1. 

Files: 'ssNMR_PdNx.opju'
Description: Origin file containing data from solid-state 14N NMR measurements of palladium nitride and relevant references, related to Figure 2.

Files: 'XANES_data.opju'
Desription: Origin file containing XANES data in u(E) of Pd(0), PdHx, PdCx, PdNx, both formation and decomposition data. Imported after basic Athena processing (calibration,normalisation), related to Figure 1.

Files: 'DFT_Data_22_8.zip' 
Description: Geometries, input files and pseudopotentials for the DFT calculations.

Date of data collection: March 2021 - Jan 2023
Information about geographical location of data collection: University of Southampton, U.K.
Dataset available under a CC-BY licence
Publisher: University of Southampton, U.K. 
Date: 22/08/23