READ ME File For 'Structure Selectivity of Supported Pd nanoparticles for Catalytic NH3 Oxidation resolved using combined Operando Spectroscopy’'

Dataset DOI: 10.5258/SOTON/D0709

ReadMe Author: Peter Wells, University of Southampton

This dataset supports the publication: Structure Selectivity of Supported Pd nanoparticles for Catalytic NH3 Oxidation resolved using combined Operando Spectroscopy’



Contents

This dataset contains data used for generating Figure 1 to Supplementary Figure 20. 

The figures are as follows:

Figure 1a  Catalytic activity of supported Pd catalysts for NH3 oxidation at increasing temperatures
Figure 1b
Figure 2   In situ Pd L3-edge XANES of Pd/?-Al2O3 in different gas environments. 
Figure 3   Operando Pd K-edge XANES and EXAFS of Pd/?-Al2O3 in different reaction conditions
Figure 4   Operando Pd K-edge XANES of Pd/?-Al2O3 in different reaction conditions. 
Figure 5   Operando DRIFTS spectrum of Pd/?-Al2O3 during NH3 oxidation. 
Supplementary Figure 1
Supplementary Figure 2a
Supplementary Figure 2b and 3b
Supplementary Figure 3a
Supplementary Figure 4
Supplementary Figure 5
Supplementary Figure 6
Supplementary Figure 7 and 8
Supplementary Figure 9
Supplementary Figure 10
Supplementary Figure 11
Supplementary Figure 12
Supplementary Figure 13
Supplementary Figure 16
Supplementary Figure 17
Supplementary Figure 18
Supplementary Figure 19
Supplementary Figure 20
Coordinates Directory:  Inside this directory all the initial and final geometries of the systems
 under consideration have been supplied.
------------------------------------------------------------------------------------------------------------------
DIRECTORY 1: 0Benchmark => aKPOINT_TEST => contains all the initial and 
			 final geometries from our benchmark calculations 
			 on 3x3x1, 5x5x1 and 7x7x1 calcs

			 bSMEARING_3x3x1Kpoints => contains the initial 
			 and final geometries from our calculations on
			 usig the appropriate value of partial occupancy			

DIRECTORY 2: 1Pd111_NH3 => contains all the initial and final geometries of 
			 NH3 adsorption on pristine Pd(111) surface


DIRECTORY 3: 2PdN_NH3  => contains all the initial and final geometries of 
			NH3 adsorption on pristine Pd(111) surface with an
			interstitial N-atom


DIRECTORY 4: 3PdNx =>	contains all the initial and final geometries of
			systems contaning 2, 4, 6 and 12 interstitial N-atoms


Geographic location of data collection: University of Southampton, U.K.



Dataset available under a CC BY 4.0 licence


Publisher: University of Southampton, U.K.


Date: November 2018