Dataset for 'Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis'

Data for the article 'Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis' Published in ChemCatChem 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.