Research data supporting "Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture"

Data supporting the publication 'Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture' by M.T. Dunstan et al. (2016) All data was collected and produced between March 2012 and November 2015. merged_results_20140701.txt Complete results from the CO2 screening process, the output from '' when run using the Materials Project API (single txt files were concatenated into this single file) merged_results_20140701_1entry.xlsx Data used for Figure 4, Table 4 and Figure 12. Complete results from the CO2 screening process, after data cleaning as described in the paper - only 1 reaction per compound, no negative carbonation temperatures, stable under very low and very high p(O2). CO2_reaction.py ThermoCalculations.py input.py Input.txt tp_plot.py O2_JANAF_S_converted.txt CO2_JANAF_S_converted.txt Files needed to run the actual screening. Python file that was run is 'input.py', with the elements to be screened listed in 'Input.txt'. CO2_energy.xlsx Data used for Figure 2, obtained from the Materials Project. Overall_comparison_experiment_theory.csv Data used for Figure 3, obtained from the Materials Project and the publications referenced in the paper. TGA-results-NSO-LSO.csv Data obtained from TGA measurements, used for Table 5 and Figure 7. DSC-Summary.csv Data obtained from DSC measurements, used for Table 6 and Figure 9. Na3SbO4-data analysis 24 cycles.xlsx Cycling data obtained from TGA measurements, used for Figure 10. Na3SbO4-XRD-as-synthesised.csv Na3SbO4-XRD-post-carbonation.csv Li5FeO4-XRD-as-synthesised.csv Li5FeO4-XRD-post-carbonation.csv Li6CoO4-XRD-as-synthesised.csv Li6CoO4-XRD-post-carbonation.csv Raw XRD data of samples, used for Figure 5. Na3SbO4-XRD-as-synthesised.LST Na3SbO4-XRD-post-carbonation.LST Li5FeO4-XRD-as-synthesised.LST Li5FeO4-XRD-post-carbonation.LST Li6CoO4-XRD-as-synthesised.LST Li6CoO4-XRD-post-carbonation.LST Reitveld refinement output files, used for Figure 5. Original SEM images found in SEM folder, named with the same letters as in the paper.