Supporting Data for 'Large scale in silico screening of materials for carbon capture through chemical looping'
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This data was generated as part of the EPSRC grant EP/K030132/1.
It contains:
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MaterialsProject-ScreenedOxidationReactions.xlsx: A spreadsheet with all the screened oxidation reaction obtained from the Materials Project database (www.materialsproject.org). Description of each column: a. Composition - Formula of reactant material b. O2 chemical potential - Chemical potential under which the reaction takes place. c. dE_EV - Change in energy of the reaction (calculated by DFT at 0 K) d. O2 capacity - gravimetric O2 capacity of the reaction, based on the stoichiometry e. Temp - temperature at which the equilbrium constant was calculated (here chosen to be 298.15 K, room temperature) f. Kp at T - calculated equilibrium constant g-j. T_oxidation at p_XXX - Temperature at which the oxidation reaction takes place under different partial pressures of O2 k. Reaction - Screened oxidation reaction (this is separated across several columns).
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XRD.zip - folder containing raw x-ray diffraction data for the compounds presented in the paper.
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SI-TGA.zip - folder containing raw TGA data for Figure S1
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TGA.zip - folder containing raw TGA data (ForPaper.xlsx) and Matlab file (ForPaper.m) to produce figures.