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

Dataset for 'Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis'
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.
University of Southampton
Wells, Peter
bc4fdc2d-a490-41bf-86cc-400edecf2266
Wells, Peter
bc4fdc2d-a490-41bf-86cc-400edecf2266

Wells, Peter (2023) Dataset for 'Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis'. University of Southampton doi:10.5258/SOTON/D2749 [Dataset]

Record type: Dataset

Abstract

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.

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README_PPW_07_09_23.txt - Text
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simpson_calcs_data1.fid - Dataset
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simpson_calcs_data2.fid - Dataset
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simpson_calcs_data3.fid - Dataset
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simpson_calcs_matlab.m - Dataset
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ssNMR_PdNx.opju - Dataset
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XANES_data.opju - Dataset
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Published date: 7 September 2023
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Identifiers

Local EPrints ID: 481736
URI: http://eprints.soton.ac.uk/id/eprint/481736
DOI: doi:10.5258/SOTON/D2749
PURE UUID: 471a3cad-fad5-48ac-9214-533a3747946f
ORCID for Peter Wells: ORCID iD orcid.org/0000-0002-0859-9172

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Date deposited: 07 Sep 2023 16:30
Last modified: 08 Sep 2023 01:38

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Creator: Peter Wells ORCID iD

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