CUED Publications database

Supporting Data for 'Large scale in silico screening of materials for carbon capture through chemical looping'

Dunstan, MT and Lau, C and Hu, W and Grey, C and Scott, SA Supporting Data for 'Large scale in silico screening of materials for carbon capture through chemical looping'. (Unpublished)

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Abstract

This data was generated as part of the EPSRC grant EP/K030132/1. It contains: 1. 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). 2. XRD.zip - folder containing raw x-ray diffraction data for the compounds presented in the paper. 3. SI-TGA.zip - folder containing raw TGA data for Figure S1 4. TGA.zip - folder containing raw TGA data (ForPaper.xlsx) and Matlab file (ForPaper.m) to produce figures.

Item Type: Article
Uncontrolled Keywords: Screening Data Materials Project pymatgen
Subjects: UNSPECIFIED
Divisions: Div A > Energy
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:55
Last Modified: 23 Nov 2017 03:35
DOI: doi:10.17863/CAM.8409